Crystallography Open Database

Information card for entry 1519238

1519237 << 1519238 >> 1519239

Preview

Coordinates	1519238.cif

Structure parameters

Formula	C14 H15 N3 O3 S
Calculated formula	C14 H15 N3 O3 S
SMILES	S(=O)(=O)(N=c1[nH]cccc1C)c1ccc(NC(=O)C)cc1
Title of publication	N-[4-(3-Methyl-1H-pyridin-2-ylidene sulfamoyl)-phenyl]-acetamide
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	179
a	8.1459 ± 0.0016 Å
b	14.656 ± 0.003 Å
c	12.532 ± 0.003 Å
α	90°
β	105.63 ± 0.03°
γ	90°
Cell volume	1440.8 ± 0.6 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	0.0929
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	1519238.cif
135558	2015-05-05	cif/ Adding structures of 1519238 via cif-deposit CGI script.	1519238.cif