Crystallography Open Database

Information card for entry 8106325

Preview

Coordinates	8106325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Br N O3
Calculated formula	C20 H22 Br N O3
SMILES	N1C(=C(C(=O)OC)C(C2=C1CC(C)(C)CC2=O)c1ccc(Br)cc1)C
Title of publication	Crystal structure of methyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C20H22BrNO3
Authors of publication	Ren, Tao-Wen; Xiao, Xing-Peng; Li, Bai-Yu; Zhao, Yu-Mei; Peng, Shao-Peng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	863 - 864
a	9.597 ± 0.002 Å
b	18.236 ± 0.005 Å
c	11.64 ± 0.003 Å
α	90°
β	111.355 ± 0.005°
γ	90°
Cell volume	1897.3 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.1073
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
279701 (current)	2022-12-05	cif/ Adding structures of 8106325 via cif-deposit CGI script.	8106325.cif