Crystallography Open Database

Information card for entry 8106309

Preview

Coordinates	8106309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 N O3
Calculated formula	C23 H29 N O3
SMILES	N1C(=C(C(=O)OCC)C(C2=C1CC(CC2=O)(C)C)c1cc(C)c(C)cc1)C
Title of publication	Crystal structure of ethyl 4-(3,4-dimethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C23H29NO3
Authors of publication	Chen, Xuanhuang; Wu, Feng; Huang, Manwei; Zheng, Jinqing; Yu, Zhengxi; Chen, Jinhui
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	821 - 822
a	18.781 ± 0.007 Å
b	15.749 ± 0.006 Å
c	14.081 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4165 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
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	0.1274
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.1874
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
279685 (current)	2022-12-05	cif/ Adding structures of 8106309 via cif-deposit CGI script.	8106309.cif