Crystallography Open Database

Information card for entry 7212539

Preview

Coordinates	7212539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 Cl N3 O4 S2
Calculated formula	C7 H6 Cl N3 O4 S2
SMILES	Clc1c(S(=O)(=O)N)cc2S(=O)(=O)N=CNc2c1
Title of publication	High-pressure structural studies of the pharmaceutical, chlorothiazide
Authors of publication	Oswald, Iain D. H.; Lennie, Alistair R.; Pulham, Colin R.; Shankland, Kenneth
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	9
Pages of publication	2533
a	4.835 ± 0.003 Å
b	6.31 ± 0.002 Å
c	8.895 ± 0.007 Å
α	74.62 ± 0.04°
β	84.12 ± 0.05°
γ	80.67 ± 0.04°
Cell volume	257.7 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for all reflections	0.1678
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7212539.cif
93085	2014-01-12	cif/ Adding structures of 7212538, 7212539, 7212540, 7212541, 7212542, 7212543, 7212544, 7212545, 7212546 via cif-deposit CGI script.	7212539.cif