Crystallography Open Database

Information card for entry 1519209

1519208 << 1519209 >> 1519210

Preview

Coordinates	1519209.cif

Structure parameters

Common name	Acetoamidobenzenesulfonaminopyrazine
Chemical name	Acetoamidobenzenesulfonaminopyrazine
Formula	C12 H12 N4 O3 S
Calculated formula	C12 H11 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	171
a	8.422 ± 0.002 Å
b	11.734 ± 0.002 Å
c	14.333 ± 0.003 Å
α	104.74 ± 0.03°
β	103.07 ± 0.03°
γ	99.03 ± 0.03°
Cell volume	1299.3 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0551
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1519209.cif
135526	2015-05-05	cif/ Adding structures of 1519209 via cif-deposit CGI script.	1519209.cif