Crystallography Open Database

Information card for entry 8105010

Preview

Coordinates	8105010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Cl N2 O3 S
Calculated formula	C14 H15 Cl N2 O3 S
SMILES	Clc1cc2c(O[C@@]3(NC(=S)N[C@H]2[C@H]3C(=O)OCC)C)cc1.Clc1cc2c(O[C@]3(NC(=S)N[C@@H]2[C@@H]3C(=O)OCC)C)cc1
Title of publication	The crystal structure of 13-ethoxycarbonyl-9-methyl-4-chlor-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene, C14H15ClN2O3S
Authors of publication	Cui, Chuansheng; Zhang, Haichao; Gu, Xiaoyu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	43 - 44
a	17.0104 ± 0.0015 Å
b	8.6786 ± 0.0007 Å
c	20.4283 ± 0.0018 Å
α	90°
β	93.977 ± 0.001°
γ	90°
Cell volume	3008.5 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
274312 (current)	2022-04-04	cif/ Adding structures of 8105010 via cif-deposit CGI script.	8105010.cif