Crystallography Open Database

Information card for entry 8106551

Preview

Coordinates	8106551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 N O5
Calculated formula	C21 H25 N O5
SMILES	C12=C(NC(=C(C1c1cc(OC)c(O)cc1)C(=O)OC)C)CC(CC2=O)(C)C
Title of publication	Crystal structure of 4-(4-hydroxy-3-methoxy-phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid methyl ester, C21H25NO5
Authors of publication	Hao, Wen-Jing; Xu, Xiao-Yan; Zhang, Dai-Zun; Han, Rui
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	409 - 410
a	10.4501 ± 0.0019 Å
b	15.75 ± 0.003 Å
c	12.043 ± 0.002 Å
α	90°
β	102.625 ± 0.003°
γ	90°
Cell volume	1934.2 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0514
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
280527 (current)	2023-01-23	cif/ Adding structures of 8106551 via cif-deposit CGI script.	8106551.cif