Crystallography Open Database

Information card for entry 2238879

Preview

Coordinates	2238879.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(6-Bromobenzo[<i>d</i>]thiazol-2-yl)-5,5-dimethylthiazol-4(5<i>H</i>)-one
Formula	C12 H9 Br N2 O S2
Calculated formula	C12 H9 Br N2 O S2
SMILES	Brc1ccc2c(c1)sc(n2)C1=NC(=O)C(S1)(C)C
Title of publication	2-(6-Bromobenzo[<i>d</i>]thiazol-2-yl)-5,5-dimethylthiazol-4(5<i>H</i>)-one
Authors of publication	Würfel, Hendryk; Görls, Helmar; Weiss, Dieter; Beckert, Rainer
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1821
a	12.8246 ± 0.0003 Å
b	11.9115 ± 0.0003 Å
c	8.5375 ± 0.0002 Å
α	90°
β	99.735 ± 0.001°
γ	90°
Cell volume	1285.41 ± 0.05 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0295
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238879.cif
92213	2014-01-12	cif/ Adding structures of 2238879 via cif-deposit CGI script.	2238879.cif