Crystallography Open Database

Information card for entry 1508480

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Structure parameters

Formula	C13 H12 Cl N O S
Calculated formula	C13 H12 Cl N O S
SMILES	s1c(N)c(cc1CC)C(=O)c1c(Cl)cccc1
Title of publication	Crystal and Molecular Structures of Two 2-Aminothiophene Derivatives
Authors of publication	Open; Access; Kubicki, Maciej; Dutkiewicz, Grzegorz; Yathirajan, Hemmige S.; Dawar, Pankaj; Ramesha, Andagar R.; Dayananda, Alaloor S.
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	1058 - 1066
a	10.6092 ± 0.0008 Å
b	10.8355 ± 0.0008 Å
c	11.1346 ± 0.0009 Å
α	90°
β	98.643 ± 0.006°
γ	90°
Cell volume	1265.45 ± 0.17 Å³
Cell temperature	130 ± 1 K
Ambient diffraction temperature	130 ± 1 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	0.0356
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508480.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508480.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508480.cif
69307	2012-12-08	cif/ Adding structures of 1508480 via cif-deposit CGI script.	1508480.cif