Crystallography Open Database

Information card for entry 8106269

Preview

Coordinates	8106269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 Cl N O3 S
Calculated formula	C17 H20 Cl N O3 S
SMILES	c1(ccccc1C(=O)N1[C@@H](CSC21CCCCC2)C(=O)OC)Cl
Title of publication	Crystal structure of methyl (R)-4-(o-chlorobenzoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate, C17H20ClNO3S
Authors of publication	Zhao, Li-Xia; Wang, Qing-Rui; Zou, Yue-Li; Wu, Hao; Ye, Fei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	709 - 710
a	6.1984 ± 0.0002 Å
b	14.394 ± 0.0005 Å
c	18.9651 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1692.06 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279590 (current)	2022-11-28	cif/ Adding structures of 8106269 via cif-deposit CGI script.	8106269.cif