دورية أكاديمية
Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between N,N′-bis(pyridin-4-ylmethyl)ethanediamide and 4-chlorobenzoic acid
| العنوان: | Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between N,N′-bis(pyridin-4-ylmethyl)ethanediamide and 4-chlorobenzoic acid |
|---|---|
| المؤلفون: | Sang Loon Tan, Edward R. T. Tiekink |
| المصدر: | Acta Crystallographica Section E: Crystallographic Communications, Vol 76, Iss 2, Pp 245-253 (2020) |
| بيانات النشر: | International Union of Crystallography, 2020. |
| سنة النشر: | 2020 |
| المجموعة: | LCC:Crystallography |
| مصطلحات موضوعية: | crystal structure, oxalamide, hydrogen bonding, hirshfeld surface analysis, computational chemistry, Crystallography, QD901-999 |
| الوصف: | The asymmetric unit of the title 1:2 co-crystal, C14H14N4O2·2C7H5ClO2, comprises two half molecules of oxalamide (4LH2), as each is disposed about a centre of inversion, and two molecules of 4-chlorobenzoic acid (CBA), each in general positions. Each 4LH2 molecule has a (+)antiperiplanar conformation with the pyridin-4-yl residues lying to either side of the central, planar C2N2O2 chromophore with the dihedral angles between the respective central core and the pyridyl rings being 68.65 (3) and 86.25 (3)°, respectively, representing the major difference between the independent 4LH2 molecules. The anti conformation of the carbonyl groups enables the formation of intramolecular amide-N—H...O(amide) hydrogen bonds, each completing an S(5) loop. The two independent CBA molecules are similar and exhibit C6/CO2 dihedral angles of 8.06 (10) and 17.24 (8)°, indicating twisted conformations. In the crystal, two independent, three-molecule aggregates are formed via carboxylic acid-O—H...N(pyridyl) hydrogen bonding. These are connected into a supramolecular tape propagating parallel to [100] through amide-N—H...O(amide) hydrogen bonding between the independent aggregates and ten-membered {...HNC2O}2 synthons. The tapes assemble into a three-dimensional architecture through pyridyl- and methylene-C—H...O(carbonyl) and CBA-C—H...O(amide) interactions. As revealed by a more detailed analysis of the molecular packing by calculating the Hirshfeld surfaces and computational chemistry, are the presence of attractive and dispersive Cl...C=O interactions which provide interaction energies approximately one-quarter of those provided by the amide-N—H...O(amide) hydrogen bonding sustaining the supramolecular tape. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2056-9890 20569890 |
| Relation: | http://scripts.iucr.org/cgi-bin/paper?S2056989020000572; https://doaj.org/toc/2056-9890 |
| DOI: | 10.1107/S2056989020000572 |
| URL الوصول: | https://doaj.org/article/f0c14c9a0dae4440aa265660d0107531 |
| رقم الأكسشن: | edsdoj.f0c14c9a0dae4440aa265660d0107531 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 20569890 |
|---|---|
| DOI: | 10.1107/S2056989020000572 |