Crystallography Open Database

Information card for entry 1519241

1519240 << 1519241 >> 1519242

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Coordinates	1519241.cif
External links	PubChem

Structure parameters

Formula	C12 H12 N2 O2 S
Calculated formula	C12 H12 N2 O2 S
SMILES	S(=O)(=O)(N=c1[nH]cccc1C)c1ccccc1
Title of publication	N-(3-Methyl-1H-pyridin-2-ylidene)-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	197
a	18.931 ± 0.004 Å
b	9.413 ± 0.0019 Å
c	14.701 ± 0.003 Å
α	90°
β	115.96 ± 0.03°
γ	90°
Cell volume	2355.4 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519241.cif
176729	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.	1519241.cif
135561	2015-05-05	cif/ Adding structures of 1519241 via cif-deposit CGI script.	1519241.cif