Crystallography Open Database

Information card for entry 7153930

Preview

Coordinates	7153930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Cl N O S
Calculated formula	C13 H14 Cl N O S
SMILES	Clc1ccc2c(SC(C)(C)C)ccn(=O)c2c1
Title of publication	Synthetic and mechanistic aspects of the regioselective base-mediated reaction of perfluoroalkyl- and perfluoroarylsilanes with heterocyclic N-oxides.
Authors of publication	Stephens, David E.; Chavez, Gabriel; Valdes, Martin; Dovalina, Monica; Arman, Hadi D.; Larionov, Oleg V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	32
Pages of publication	6190 - 6199
a	9.1435 ± 0.0017 Å
b	6.0132 ± 0.0011 Å
c	23.209 ± 0.005 Å
α	90°
β	90.53 ± 0.003°
γ	90°
Cell volume	1276 ± 0.4 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	6
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	0.0397
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
180325 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/39.	7153930.cif
121771	2014-08-08	cif/ Updating files of 7153930 Original log message: Adding full bibliography for 7153930.cif.	7153930.cif
118234	2014-06-27	cif/ Adding structures of 7153930 via cif-deposit CGI script.	7153930.cif