Crystallography Open Database

Information card for entry 1519281

1519280 << 1519281 >> 1519282

Preview

Coordinates	1519281.cif

Structure parameters

Formula	C10 H9 N3 O2 S
Calculated formula	C10 H9 N3 O2 S
SMILES	S(=O)(=O)(Nc1ncccn1)c1ccccc1
Title of publication	N-(1,4-Dihydro-pyrimidin-2-yl)-benzenesulfonamide
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Mayer, Thomas A.; Threlfall, Terry L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	188
a	11.748 ± 0.002 Å
b	5.9187 ± 0.0012 Å
c	14.655 ± 0.003 Å
α	90°
β	99.3 ± 0.03°
γ	90°
Cell volume	1005.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0689
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1519281.cif
135631	2015-05-06	cif/ Adding structures of 1519281 via cif-deposit CGI script.	1519281.cif