Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-fluorobenzylidene)amino]-5-phenylthia-zolidin-2-iminium bromide
Yükleniyor...
Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
Attribution-NonCommercial-ShareAlike 4.0 International
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
Özet
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.
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.
Açıklama
TARAMAPUBMED
TARAMASCOPUS
TARAMAWOS
TARAMASCOPUS
TARAMAWOS
Anahtar Kelimeler
Crystal structure, Charge assisted hydrogen bonding, Thiazolidine ring, Disorder, Hirshfeld surface analysis
Kaynak
Acta Crystallographica Section E: Crystallographic Communications
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
75
Sayı
5
Künye
KHALİLOV, A. N., ATİOĞLU, Z., AKKURT, M., DURUSKARI, G. S., TOZE, F. A., & HUSEYNOVA, A. T. (2019). Crystal structure and Hirshfeld surface analysis of E 3 4 fluorobenzylidene amino 5 phenylthiazolidin 2 iminium bromide. Acta Crystallographica Section E: Crystallographic Communications, 75(5), 662–666.
