Crystallography Open Database

Information card for entry 1519217

1519216 << 1519217 >> 1519218

Preview

Coordinates	1519217.cif

Structure parameters

Formula	C12 H12 N4 O3 S
Calculated formula	C12 H12 N4 O3 S
SMILES	S(=O)(=O)(Nc1nccnc1)c1ccc(NC(=O)C)cc1
Title of publication	N-[4-(1,4-Dihydro-pyrazin-2-ylsulfamoyl)-phenyl]-acetamide
Authors of publication	Threlfall, Terry L.; Coles, Simon J.; Ward, Suzanna C.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	167
a	8.451 ± 0.002 Å
b	11.797 ± 0.002 Å
c	14.488 ± 0.003 Å
α	104.81 ± 0.03°
β	103.71 ± 0.03°
γ	98.48 ± 0.03°
Cell volume	1322.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
176729 (current)	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.	1519217.cif
135535	2015-05-05	cif/ Adding structures of 1519217 via cif-deposit CGI script.	1519217.cif