Crystallography Open Database

Information card for entry 7216129

Preview

Coordinates	7216129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 N O3 S
Calculated formula	C10 H11 N O3 S
SMILES	S=C(OC)Nc1ccc(cc1)C(=O)OC
Title of publication	Prevalence of the thioamide {⋯H‒N‒CS}2 synthon—solid-state (X-ray crystallography), solution (NMR) and gas-phase (theoretical) structures of O-methyl-N-aryl-thiocarbamides
Authors of publication	Ho, Soo Yei; Bettens, Ryan P. A.; Dakternieks, Dainis; Duthie, Andrew; Tiekink, Edward R. T.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	113
Pages of publication	682
a	8.1538 ± 0.0009 Å
b	6.8174 ± 0.0008 Å
c	18.976 ± 0.002 Å
α	90°
β	97.586 ± 0.003°
γ	90°
Cell volume	1045.6 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.073
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	0.96
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180492 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61.	7216129.cif
114353	2014-05-23	cif/ Adding structures of 7216126, 7216127, 7216128, 7216129 via cif-deposit CGI script.	7216129.cif