Crystallography Open Database

Information card for entry 8105539

Preview

Coordinates	8105539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 N O4
Calculated formula	C26 H27 N O4
SMILES	N1C(=C(C(=O)OC)C(C2=C1CC(CC2=O)(C)C)c1cccc(Oc2ccccc2)c1)C
Title of publication	Crystal structure of methyl 4-(3-phenoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C26H27NO4
Authors of publication	Gou, Wei; Chen, Gang; Chen, Wei-Yong; Li, Wen-Jun; Feng, Jing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	53 - 54
a	12.034 ± 0.004 Å
b	15.247 ± 0.005 Å
c	12.991 ± 0.004 Å
α	90°
β	115.379 ± 0.006°
γ	90°
Cell volume	2153.6 ± 1.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1143
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
276291 (current)	2022-06-27	cif/ Adding structures of 8105539 via cif-deposit CGI script.	8105539.cif