Crystallography Open Database

Information card for entry 8105529

Preview

Coordinates	8105529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N2 O6
Calculated formula	C18 H18 N2 O6
SMILES	N1C(=C(C(=O)OC)C(C2=C1CCCC2=O)c1ccc(O)c(N(=O)=O)c1)C
Title of publication	Crystal structure of methyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C18H18N2O6
Authors of publication	Gou, Wei; Peng, Ling; Li, Bo; Yang, Qinghua; Cao, Lewei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	29 - 30
a	7.4809 ± 0.0014 Å
b	13.082 ± 0.002 Å
c	16.87 ± 0.003 Å
α	90°
β	93.44 ± 0.004°
γ	90°
Cell volume	1648 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0599
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
276281 (current)	2022-06-27	cif/ Adding structures of 8105529 via cif-deposit CGI script.	8105529.cif