Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-fluorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide
| Autor: | Flavien A. A. Toze, Ali N. Khalilov, Mehmet Akkurt, Gulnara Sh. Duruskari, Afet T. Huseynova, Zeliha Atioğlu |
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| Přispěvatelé: | Kapadokya Üniversitesi, Uygulamalı Bilimler Yüksekokulu, Havacılık Elektrik ve Elektroniği Bölümü, Atioğlu, Zeliha |
| Rok vydání: | 2019 |
| Předmět: |
crystal structure
Stacking Crystal structure 010402 general chemistry Ring (chemistry) 01 natural sciences Crystal Hirshfeld surface analysis chemistry.chemical_compound Bromide Thiazolidine ring charge assisted hydrogen bonding General Materials Science Benzene Crystallography 010405 organic chemistry Hydrogen bond Iminium disorder General Chemistry Condensed Matter::Mesoscopic Systems and Quantum Hall Effect Condensed Matter Physics 0104 chemical sciences chemistry QD901-999 thiazolidine ring |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications, Vol 75, Iss 5, Pp 662-666 (2019) |
| ISSN: | 2056-9890 |
| DOI: | 10.1107/s2056989019004973 |
| Popis: | TARAMAPUBMED TARAMASCOPUS TARAMAWOS In the cation of the title salt, C16H15FN3S+·Br−, the phenyl ring is disordered over two sets of sites with a refined occupancy ratio of 0.503 (4):0.497 (4). The mean plane of the thiazolidine ring makes dihedral angles of 13.51 (14), 48.6 (3) and 76.5 (3)° with the fluorophenyl ring and the major- and minor-disorder components of the phenyl ring, respectively. The central thiazolidine ring adopts an envelope conformation. In the crystal, centrosymmetrically related cations and anions are linked into dimeric units via N—H...Br hydrogen bonds, which are further connected by weak C—H...Br hydrogen bonds into chains parallel to [110]. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (44.3%), Br...H/H...Br (16.8%), C...H/H...C (13.9%), F...H/H...F (10.3%) and S...H/H...S (3.8%) interactions. In the cation of the title salt, C16H15FN3S+·Br−, the phenyl ring is disordered over two sets of sites with a refined occupancy ratio of 0.503 (4):0.497 (4). The mean plane of the thiazolidine ring makes dihedral angles of 13.51 (14), 48.6 (3) and 76.5 (3)° with the fluorophenyl ring and the major- and minor-disorder components of the phenyl ring, respectively. The central thiazolidine ring adopts an envelope conformation. In the crystal, centrosymmetrically related cations and anions are linked into dimeric units via N—H...Br hydrogen bonds, which are further connected by weak C—H...Br hydrogen bonds into chains parallel to [110]. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (44.3%), Br...H/H...Br (16.8%), C...H/H...C (13.9%), F...H/H...F (10.3%) and S...H/H...S (3.8%) interactions. |
| Databáze: | OpenAIRE |
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