Article
Biochemistry & Molecular Biology
Guipeng Feng, Guoyang Ma, Wenyan Chen, Shaohong Xu, Kaikai Wang, Shaoyan Wang
Summary: The [3 + 2] 1,3-dipolar cycloaddition of C,N-cyclic azomethine imines with allyl alkyl ketones has been achieved, resulting in a range of tetrahydroisoquinoline derivatives with good diastereoselectivities and enantioselectivities. The absolute configuration of the product was determined using quantum electronic circular dichroism calculation and ECD spectrum method.
Article
Chemistry, Organic
Jose Cortes Vazquez, Jacqkis Davis, Vladimir N. Nesterov, Hong Wang, Weiwei Luo
Summary: A formal [3 + 3] cyclization reaction has been developed for the synthesis of 1,3,4-oxadiazinanes with generally high yields (up to 96%). The reaction, catalyzed by Sc(OTf)(3), has a broad substrate scope for both diaziridines and quinones. The synergistic activation of 1,3-dipolar diaziridines and dipolar quinones was found to be essential for enabling this reaction.
Article
Chemistry, Organic
Dennis Svatunek, Thomas Hansen, Kendall N. Houk, Trevor A. Hamlin
Summary: The Lewis base F- catalyzes the 1,3-dipolar cycloaddition between CO2 and nitrilimines by activating the nitrilimine and enhancing the rate of the reaction. The strength of primary orbital interactions between the reactants is the origin of this catalysis. The Lewis base activated nitrilimine-F- has high-lying filled FMOs, which promote a rapid nucleophilic attack and overall cycloaddition with CO2.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Guangjun Bao, Peng Wang, Guofeng Li, Changjun Yu, Yiping Li, Yuyang Liu, Zeyuan He, Tiantian Zhao, Jing Rao, Junqiu Xie, Liang Hong, Wangsheng Sun, Rui Wang
Summary: A new method for 1,3-dipolar cycloaddition reactions between different types of amino acids to generate various quaternary amino acids was disclosed in this study. This method can also be applied within peptide chains, providing a new approach for late-stage peptide modification and drug conjugation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Sha Li, Yahan Sun, Xiaofang Li, Oskar Smaga, Sebastian Koniarz, Marcin Stepien, Piotr J. Chmielewski
Summary: A 1,3-cycloaddition reaction between 2-(tert-butyl)-8H-isoquinolino[4,3,2-de]phenanthridin-9-ium chloride and Ni-II norcorrole in the presence of base has been demonstrated to yield a family of chiral derivatives fused with pyrrole subunits of the macrocycle. Dehydrogenation of the cycloaddition products leads to dibenzoullazine ortho-fused antiaromatic porphyrinoids.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Houda Gazzeh, Fadwa Rouatbi, Sami Chniti, Moheddine Askri, Michael Knorr, Carsten Strohmann, Christopher Golz, Al Mokhtar Lamsabhi
Summary: The mechanism of a three-component one-pot cycloaddition reaction was studied using both theoretical and experimental methods. The reactivity difference between the unsymmetrical exocyclic dienones was analyzed to explain the observed regio- and stereoselectivity, and the results were confirmed by calculations. The reaction proceeded under kinetic control and showed chemoselectivity, producing two highly diastereomerically enriched compounds. The intermolecular hydrogen bonding and optical properties of the products were also investigated.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Mohammed F. F. Radwan, Elghareeb E. E. Elboray, Hemat M. M. Dardeer, Yusuke Kobayashi, Takumi Furuta, Shohei Hamada, Toshifumi Dohi, Moustafa F. F. Aly
Summary: 1,3-Dipolar cycloaddition through in situ generation of azomethine ylide provides a straightforward and critically important sustainable approach for access to diverse pyrrolidine chemical space. Metal-free AcOH-activated 1,3-dipolar cycloaddition protocol was developed to synthesize uncommon pyrrolidine cycloadducts with excellent diastereoselectivity. The reaction mechanism and the key role of AcOH were supported by experimental, theoretical and spectroscopic studies.
CHEMISTRY-AN ASIAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Alexander A. Penney, Mariia M. Efremova, Alexander P. Molchanov, Mariya A. Kryukova, Andrey Yu Kudinov, Alexander S. Bunev, Valentina M. Keresten, Mikhail A. Kuznetsov
Summary: Unsubstituted and 1-methyl-substituted 1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinolines exhibit different reactivities towards aryl isocyanates and aryl isothiocyanates.
Article
Chemistry, Organic
Asmaa Belabbes, Veronica Selva, Francisco Foubelo, M. De Gracia Retamosa, Jose M. Sansano
Summary: The synthesis of complex spiro{pyrrolidine-3,1'-pyrrolo[3,4-c]pyrrole} skeleton under mild conditions is presented, with the order of addition of a primary amine and two equivalents of corresponding maleimide being crucial for high yields. The mechanism was studied by simple tests, revealing the Michael type addition of the amine onto the maleimide as a key step. Interesting scaffold hybrids were prepared through sequential addition of two different maleimides, and a more intriguing architecture was obtained through a metathesis reaction between allylic residues in the molecule precursor.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Organic
Kai-Kai Wang, Yan-Li Li, Ying-Jie Lv, Rong-Hua Shen, Wei Zhao, Rongxiang Chen
Summary: A straightforward and efficient strategy for the synthesis of novel functionalized polycyclic sulfonamides containing epsilon-sultams motif under metal-free catalysis has been achieved. The process was carried out under mild reaction conditions to give polycyclic sulfonamides in high yield, with the additional development of converting the cycloadduct to other useful structures. The structure of the typical product was clearly established by X-ray crystallography.
Article
Chemistry, Organic
Mamta Gill, Arko Das, Vinod K. Singh
Summary: An enantioselective (3+2) cycloaddition reaction has been reported for the synthesis of chiral polysubstituted pyrrolidines. The reaction displays opposite regioselectivity with excellent enantioselectivities and yields. Interestingly, changing the alpha-substituents of the iminoesters results in the formation of normal (3+2) cycloaddition products with excellent enantioselectivities as well.
Article
Chemistry, Applied
Kai-Kai Wang, Yan-Li Li, Rong-Xiang Chen, Ai-Li Sun, Zhan-Yong Wang, Ying-Chao Zhao, Ming-Yue Wang, Shi Sheng
Summary: The additive-free 1,3-dipolar cycloaddition reaction enables diversity-oriented synthesis of novel and structurally complex derivatives in high yields and excellent diastereoselectivities.
ADVANCED SYNTHESIS & CATALYSIS
(2022)
Article
Chemistry, Organic
Kelvin J. Y. Wu, Amy E. Benedetto, Andrew G. Myers
Summary: The regioselectivity of a [3+2] dipolar cycloaddition reaction between a stabilized azomethine ylide and an electron-deficient dipolarophile is contrary to a previous report in this journal.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Shohei Furuya, Kenji Muroi, Kazuya Kanemoto, Shin-ichi Fukuzawa
Summary: The stereodivergent asymmetric synthesis of 2,5-trans/cis pyrrolidines by 1,3-dipolar cycloaddition using two different types of activated alkenes is described. The reaction using ylidene-isoxazolones as dipolarophiles produced 2,5-trans pyrrolidines, while the reaction using acyclic enones as activated alkenes afforded 2,5-cis substituted pyrrolidines.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Xueyan Liu, Jing Sun, Chao-Guo Yan
Summary: In this study, a three-component reaction was efficiently catalyzed by triethylamine to synthesize unique 8a 14-(epoxymethano)indeno[1',2':2,3]chromeno[4,3-a]pyrrolizines in ethanol. Furthermore, a four-component reaction promoted by a base produced N,O,S-containing polyheterocyclic compounds. The reaction mechanism involves the cascade reaction process of in situ generation of a special kind of azomethine ylide and annulation of phenoxide.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
You-Jie Yu, Michael Schaefer, Constantin G. Daniliuc, Ryan Gilmour
Summary: A catalysis-based regioselective method for the synthesis of compact, highly functionalized products from trifluoromethyl substituted 1,3-dienes has been developed. The new method allows E,Z-mixed dienes to be converted to a single E-alkene isomer and utilizes an inexpensive and convenient I(I)/I(III) catalysis platform. This method enables the synthesis of delta-fluoro-alcohol and amine derivatives in a single operation, and is compatible with various nucleophiles.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Guangying Tan, Fritz Paulus, Alessia Petti, Maxim-Aleksa Wiethoff, Anna Lauer, Constantin Daniliuc, Frank Glorius
Summary: A novel radical relay 1,4-carboimination between two distinct olefins with alkyl carboxylic acid-derived bifunctional oxime esters was achieved via energy transfer catalysis. The reaction showed high chemo- and regioselectivity, forming multiple C-C and C-N bonds in a single operation. This mild and metal-free method exhibited a broad substrate scope and excellent tolerance of sensitive functional groups, providing easy access to structurally diverse 1,4-carboiminated products. Furthermore, the obtained imines could be readily converted into valuable biologically relevant free gamma-amino acids.
Article
Chemistry, Organic
Dawod Yousif, Luca Vaghi, Constantin G. Daniliuc, Riccardo Po, Antonio Papagni, Fabio Rizzo
Summary: The regioselective nitration of 9,9'-spirobifluorene under mild conditions is reported for the first time using Menke's and Crivello's conditions. The optimized protocol yields 2-nitro and 2,2'-dinitro-9,9'-spirobifluorene in 79% and 95% yield, respectively, and for the first time, 2,2',7-trinitro-9,9'-spirobifluorene with a yield of 66%. Additionally, the role of dinitrate salt in Crivello's protocol has now been clarified, opening up new possibilities in the preparation of functional materials.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Till Drennhaus, Dirk Leifert, Jessika Lammert, Jan Philipp Drennhaus, Klaus Bergander, Constantin G. Daniliuc, Armido Studer
Summary: In this study, enantioenriched chiral indoles were synthesized through a mild and efficient radical cascade reaction using a chiral copper-bisoxazoline complex. The targeted 2-fluoroalkylated 3-(alpha-cyanobenzy-lated) indoles were accessed with excellent enantioselectivity and good yields. Mechanistic studies revealed a negative nonlinear effect which explained the stereochemical outcome. The enantioenriched 3-(alpha-cyanobenzylated) indoles demonstrated scalability and potential utility as hubs for chiral tryptamines, indole-3-acetic acid derivatives, and triarylmethanes, and a formal synthesis of a natural product analogue was disclosed.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Zhe Wang, Nick Wierich, Jingjing Zhang, Constantin G. Daniliuc, Armido Studer
Summary: In this study, a method for direct generation of alkyl radicals from alkylboronic pinacol esters (APEs) through reaction with aminyl radicals is reported. Aminyl radicals are readily generated by visible-light-induced homolytic cleavage of the N-N bond in N-nitrosamines, and C radical generation occurs through nucleohomolytic substitution at boron. As an application, the highly efficient photochemical radical alkyloximation of alkenes with APEs and N-nitrosamines under mild conditions is presented. Various primary, secondary, and tertiary APEs can be used in this scalable transformation.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Roman Kleinmans, Subhabrata Dutta, Kristers Ozols, Huiling Shao, Felix Schafer, Rebecca E. Thielemann, Hok Tsun Chan, Constantin G. Daniliuc, Kendall N. Houk, Frank Glorius
Summary: The ortho-selective intermolecular photocycloaddition of bicyclic aza-arenes is reported, utilizing a strain-release approach. This reaction enables the construction of C-(sp(3))-rich bicyclo-[2.1.1]-hexanes directly connected to N-heteroarenes. Photophysical experiments and DFT calculations reveal the mechanism of this selective intermolecular photocycloaddition.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Alena I. Siutkina, Svetlana Kalinina, Rongfang Liu, Laura H. Heitman, Anna Junker, Constantin G. Daniliuc, Dmitrii V. Kalinin
Summary: We report the microwave-assisted synthesis of previously unreported 6-methoxy-5,6-dihydro-5-azapurines, which have a promising purinelike scaffold for drug discovery. The method is simple and fast, using easily accessible reagents such as trimethyl orthoformate, acetic acid, and aminotriazole-derived N,N'-disubstituted formamidines. Preliminary biological evaluation showed that the synthesized 6-methoxy-5,6-dihydro-5-azapurines dose-dependently reduce the viability of HepG2 and A549 cancer cells with little to no influence on five tested purinergic receptors.
Article
Chemistry, Multidisciplinary
Fritz Paulus, Colin Stein, Corinna Heusel, Tobias J. Stoffels, Constantin G. Daniliuc, Frank Glorius
Summary: In this study, a novel three-component 1,2,5-trifunctionalization reaction driven by visible light energy transfer-catalysis was reported. Selective installation of three different functional groups was achieved in one step by utilizing imine-based bifunctional reagents and two distinct alkenes. Mechanistic studies and downstream modifications demonstrated the synthetic utility of the obtained products.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Huamin Wang, Johannes E. Erchinger, Madina Lenz, Subhabrata Dutta, Constantin G. Daniliuc, Frank Glorius
Summary: This study presents a photoredox strategy that enables the high regio- and syn-selective difunctionalization of bicyclo[1.1.0]-butanes (BCBs). By cleaving C-S sigma bonds, sulfur-alkynylation, -alkenylation, and -allylation of BCBs can be achieved under mild conditions, demonstrating the generality of this approach.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Organic
Shyam Kumar Banjare, Dirk Leifert, Frauke Weidlich, Constantin G. Daniliuc, Fatmah A. Alasmary, Armido Studer
Summary: An oxidative radical cascade addition cyclization approach using eco-friendly iron catalysis and inexpensive TBHP as the oxidant has been developed for the synthesis of quinoline-based p-extended polyheterocyclic compounds. This method allows the preparation of quinolines that are p-conjugated with an additional heteroarene moiety in a single sequence.
Article
Chemistry, Multidisciplinary
Lukas Schifferer, Leon Hoppmann, Robin Groeters, Christian Mueck-Lichtenfeld, Constantin G. Daniliuc, Olga Garcia Mancheno
Summary: A solvent-dependent, divergent synthesis of highly functionalized N,S-heterocycles, containing thiazoline and isoquinuclidine or tetrahydroisoquinoline scaffolds, has been reported. This synthesis involves cyclization reactions of isoquinolinium 1,4-zwitterionic thiolates and shows robustness and applicability as demonstrated by efficient upscaling of the reaction and derivatization of the resulting products.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Till Drennhaus, Dirk Leifert, Jessika Lammert, Jan Philipp Drennhaus, Klaus Bergander, Constantin G. Daniliuc, Armido Studer
Summary: Enantioenriched chiral indoles were synthesized through a mild and efficient radical cascade reaction. The targeted indoles were accessed by stereochemical control using a chiral copper-bisoxazoline complex. The method demonstrated excellent enantioselectivity and good yields, and the mechanism was elucidated through mechanistic studies.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Angela Mesias-Salazar, Rene S. Rojas, Fernando Carrillo-Hermosilla, Javier Martinez, Antonio Antinolo, Oleksandra S. Trofymchuk, Fabiane M. Nachtigall, Leonardo S. Santos, Constantin G. Daniliuc
Summary: This study presents the synthesis and characterization of a new family of one-component catalysts based on guanidinium salts, which are used for the synthesis of cyclic carbonates. The results demonstrate that these catalysts have good conversion rates and can operate effectively at moderate pressures and temperatures.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Timo Stuenkel, Kathrin Siebold, Daichi Okumatsu, Kazuki Murata, Louise Ruyet, Constantin G. Daniliuc, Ryan Gilmour
Summary: The regio- and enantio-selective dearomatization of phenols has been achieved using I(i)/I(iii) catalysis enabled fluorination. The reaction is highly selective and efficient, offering great potential in the field of hydroxylation chemistry.
Article
Chemistry, Organic
Tobias Winge, Dirk Schepmann, Judith Schmidt, Constantin Daniliuc, Ernst-Ulrich Wuerthwein, Bernhard Wuensch
Summary: Spirocyclic scaffolds are important in drug discovery as they enhance specific interactions with protein binding sites. This study synthesized a series of spirocyclic compounds and found that one of them exhibited favorable pharmacological and physicochemical properties.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Alexander M. Prophet, Kritanjan Polley, Gary J. Van Berkel, David T. Limmer, Kevin R. Wilson
Summary: The oxidation kinetics of iodide by ozone at the air-water interface is studied in single microdroplets. Molecular simulations and kinetic modeling are used to understand the underlying multiphase mechanism.
Article
Chemistry, Multidisciplinary
Rong Zhang, Jiajing Lan, Fei Wang, Shumei Chen, Jian Zhang
Summary: By utilizing 1,1'-ferrocene dicarboxylic acid as a chelating and surface protection ligand, we have synthesized multi-nuclear indium oxide clusters with varying nuclear sizes, including heptanuclear and thirteen-nuclear clusters. These clusters possess labile coordination sites, allowing for structural modification and self-assembly, resulting in the formation of various cluster structures.
Article
Chemistry, Multidisciplinary
Hui Wang, Hui Liu, Mingsen Wang, Jiaheng Hou, Yongjun Li, Yuancheng Wang, Yingjie Zhao
Summary: Two supramolecular complexes were prepared using CBs and M1, and their single-crystal structures were analyzed by SCXRD. The unexpected 1:2 self-assembly structure between M1 and CB[8] was discovered for the first time. These complexes exhibit unique photophysical properties and provide valuable information about the structure and photophysical properties of supramolecular complexes.
Article
Chemistry, Multidisciplinary
Chang-Hee Lee, Sookil Park, Sanggil Kim, Ji Young Hyun, Hyun Soo Lee, Injae Shin
Summary: The epidermal growth factor receptor (EGFR) is a cell-surface glycoprotein involved in cell proliferation and tumor development. This study used a fluorescently labeled EGFR to investigate its time-dependent endocytosis in live cells and found that appended glycans affect EGFR internalization. Additionally, the study detected sialic acid residues attached to EGFR on the live cell surface using FRET-based imaging. This research provides valuable insights into the cellular functions of EGFR.
Article
Chemistry, Multidisciplinary
Subhankar Sahu, Lokesh Kumar, Sumita Das, Dipti Gupta, Ruchi Anand
Summary: This study proposes a strategy that combines organic electronics with biosensor scaffolds to create a compact device for monitoring environmental aromatic pollution. By coupling biosensing protein MopR with an organic electrochemical transistor (OECT), a sensor module capable of efficient detection of phenol was designed. Exclusive phenol detection with minimal loss of sensitivity could be achieved in complex pollutant mixtures and real environmental samples.
Review
Chemistry, Multidisciplinary
Changseok Lee, Hyung-Joon Kang, Sungwoo Hong
Summary: The formation of C-N bonds through hydroamination reactions catalyzed by nickel hydrides has been a topic of recent interest. This approach offers a way to efficiently transform a variety of alkene and alkyne substrates into compounds enriched with C-N bonds. The review provides a concise overview of the underlying reaction mechanisms and aims to stimulate further progress in NiH-catalytic techniques and catalyst design.
Article
Chemistry, Multidisciplinary
Yueci Wu, Lu-Lu Sun, Hai-Hao Han, Xiao-Peng He, Weiguo Cao, Tony D. James
Summary: Drug-induced liver injury (DILI) is a common cause of acute liver failure in the USA and Europe, but most cases can be recovered or prevented by discontinuing the offending drug. Recent research has found that peroxynitrite (ONOO-) can be used as a potential indicator for early diagnosis of DILI, and there is an urgent need to establish a method to detect and track peroxynitrite in DILI cases. In this study, a FRET-based nano fluorescent probe CD-N-I was developed, which showed high selectivity and sensitivity in detecting peroxynitrite. The probe successfully detected exogenous peroxynitrite in live cells and endogenous peroxynitrite in APAP-induced liver injury of HepG2 cells.
Article
Chemistry, Multidisciplinary
Dmitry L. Lipilin, Mikhail O. Zubkov, Mikhail D. Kosobokov, Alexander D. Dilman
Summary: This article describes a direct photocatalytic method for the thiolation of unprotected acids, which was previously challenging. By using a thionocarbonate reagent with an N-O bond, the efficient conversion of carboxylic acids to thiols is achieved.
Article
Chemistry, Multidisciplinary
Jason Malenfant, Lucille Kuster, Yohann Gagne, Kouassi Signo, Maxime Denis, Sylvain Canesi, Mathieu Frenette
Summary: Raman microscopy can reveal compound-specific vibrational fingerprints without sample preparation. The combination of efficient theoretical calculations and a user-friendly software can accurately predict peak positions and provide match scores to assist with structure determination.
Article
Chemistry, Multidisciplinary
Jayoh A. Hernandez, Paul S. Micus, Sean Alec Lois Sunga, Luca Mazzei, Stefano Ciurli, Gabriele Meloni
Summary: Essential trace metals play crucial roles in the survival and virulence of bacterial pathogens. Helicobacter pylori requires nickel for colonization and persistence in the stomach, and NixA is an essential nickel transporter in this process. This study characterizes the selectivity and electrogenic nature of NixA-mediated nickel transport.
Article
Chemistry, Multidisciplinary
Tarali Devi, Kuheli Dutta, Jennifer Deutscher, Stefan Mebs, Uwe Kuhlmann, Michael Haumann, Beatrice Cula, Holger Dau, Peter Hildebrandt, Kallol Ray
Summary: This study emphasizes the importance of subtle electronic changes and secondary interactions in the stability of biologically relevant metal-dioxygen intermediates. It also shows that the role of the chloride ligand in stabilizing the Fe-III-(OOBu)-Bu-t moiety can extend to other anions, including the thiolate ligand.
Article
Chemistry, Multidisciplinary
Jacqueline R. Santhouse, Jeremy M. G. Leung, Lillian T. Chong, W. Seth Horne
Summary: By studying the folding kinetics and mechanism of the BdpA sequence, researchers found that altering the backbone connectivity can affect protein folding. This suggests that protein mimetic chains have a significant degree of plasticity in transitioning between unfolded and folded states.
Article
Chemistry, Multidisciplinary
Divanshu Gupta, Ralf Einholz, Holger F. Bettinger
Summary: This study presents the first direct spectroscopic evidence of a cyclic seven-membered iminoborane. Compared to linear amino-iminoboranes, this cyclic iminoborane exhibits weakened bond strength and lower Lewis acidity value. The study suggests that the reduced ring strain of cyclic iminoborane prevents nitrogen fixation but allows facile (2 + 2) cycloaddition reaction with C2H4.
Article
Chemistry, Multidisciplinary
Renny Mathew, Aniruddha Mazumder, Praveen Kumar, Julie Matula, Sharmarke Mohamed, Petr Brazda, Mahesh Hariharan, Brijith Thomas
Summary: This study reveals the packing arrangement of partially disordered nitro-perylenediimide (NO2-PDI) using a synergistic approach that combines 3D ED, ssNMR, and DFT techniques. By overcoming these challenges, this methodology opens up new avenues for material characterization, driving exciting advancements in the field.
