Crystallography Open Database

Information card for entry 8106343

Preview

Coordinates	8106343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 Cl N O3
Calculated formula	C21 H24 Cl N O3
SMILES	N1C(=C(C(c2cccc(Cl)c2)C2=C1CC(CC2=O)(C)C)C(=O)OCC)C
Title of publication	Crystal structure of ethyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C21H24ClNO3
Authors of publication	Gou, Wei; Zhou, Yan; Zhong, Wei; Wang, Yang; Yang, Bai-Yuan; Zhao, An-Rong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	911 - 912
a	17.215 ± 0.011 Å
b	15.749 ± 0.011 Å
c	14.136 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	3833 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0932
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
279735 (current)	2022-12-06	cif/ Adding structures of 8106343 via cif-deposit CGI script.	8106343.cif