Crystallography Open Database

Information card for entry 2023243

2023242 << 2023243 >> 2023244

Preview

Coordinates	2023243.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[6-Bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
Formula	C19 H18 Br2 N2 O
Calculated formula	C19 H18 Br2 N2 O
SMILES	[C@H]1(C[C@@H](c2cc(ccc2N1)Br)N1C(=O)CCC1)c1cc(ccc1)Br.[C@@H]1(C[C@H](c2cc(ccc2N1)Br)N1C(=O)CCC1)c1cc(ccc1)Br
Title of publication	Crystal structure and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
Authors of publication	Pronina, Anastasia A.; Kutasevich, Alexandra G.; Grigoriev, Mikhail S.; Hasanov, Khudayar I.; Sadikhova, Nurlana D.; Javadzade, Tahir A.; Akkurt, Mehmet; Bhattarai, Ajaya
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	9
Pages of publication	967 - 972
a	10.8691 ± 0.0008 Å
b	9.4578 ± 0.0007 Å
c	17.7217 ± 0.0014 Å
α	90°
β	104.364 ± 0.003°
γ	90°
Cell volume	1764.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294312 (current)	2024-08-31	cif/ Adding structures of 2023243 via cif-deposit CGI script.	2023243.cif