Crystallography Open Database

Information card for entry 8106317

Preview

Coordinates	8106317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Cl N O3
Calculated formula	C20 H22 Cl N O3
SMILES	N1C(=C(C(=O)OC)C(C2=C1CC(CC2=O)(C)C)c1ccc(Cl)cc1)C
Title of publication	Redetermination of methyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylate, C20H22ClNO3
Authors of publication	Wang, Qian-Qian; Wang, Da-Xiang; Liu, Qian-Qian
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	837 - 838
a	9.275 ± 0.005 Å
b	18.213 ± 0.009 Å
c	11.403 ± 0.006 Å
α	90°
β	109.718 ± 0.009°
γ	90°
Cell volume	1813.3 ± 1.6 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	0.0788
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
279693 (current)	2022-12-05	cif/ Adding structures of 8106317 via cif-deposit CGI script.	8106317.cif