Crystallography Open Database

Information card for entry 2023179

2023178 << 2023179 >> 2023180

Preview

Coordinates	2023179.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[6-Bromo-2-(4-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
Formula	C19 H18 Br F N2 O
Calculated formula	C19 H18 Br F N2 O
SMILES	[C@@H]1(C[C@H](c2cc(ccc2N1)Br)N1C(=O)CCC1)c1ccc(cc1)F.[C@H]1(C[C@@H](c2cc(ccc2N1)Br)N1C(=O)CCC1)c1ccc(cc1)F
Title of publication	Crystal structure and Hirshfeld surface analysis of 1-[6-bromo-2-(4-fluoro-phen-yl)-1,2,3,4-tetra-hydroquinolin-4-yl]pyrrolidin-2-one.
Authors of publication	Pronina, Anastasia A.; Podrezova, Alexandra G.; Grigoriev, Mikhail S.; Hasanov, Khudayar I.; Sadikhova, Nurlana D.; Akkurt, Mehmet; Bhattarai, Ajaya
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	777 - 782
a	9.2092 ± 0.0006 Å
b	9.0576 ± 0.0006 Å
c	20.4085 ± 0.0013 Å
α	90°
β	101.518 ± 0.002°
γ	90°
Cell volume	1668.06 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
293997 (current)	2024-08-07	cif/ Updating files of 2023179 Original log message: Adding full bibliography for 2023179.cif.	2023179.cif
292598	2024-06-26	cif/ Adding structures of 2023179 via cif-deposit CGI script.	2023179.cif