Crystallography Open Database

Information card for entry 1519280

1519279 << 1519280 >> 1519281

Preview

Coordinates	1519280.cif
External links	PubChem

Structure parameters

Formula	C11 H11 N3 O2 S
Calculated formula	C11 H11 N3 O2 S
SMILES	S(=O)(=O)(Nc1ncccn1)c1ccc(cc1)C
Title of publication	N-(2,5-Dihydro-pyrimidine-2-yl)-4-methyl-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	105
a	6.0265 ± 0.0012 Å
b	7.9404 ± 0.0016 Å
c	12.193 ± 0.002 Å
α	82.26 ± 0.03°
β	89.81 ± 0.03°
γ	88.35 ± 0.03°
Cell volume	577.91 ± 0.19 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	0.0534
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1519280.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.	1519280.cif
135630	2015-05-06	cif/ Adding structures of 1519280 via cif-deposit CGI script.	1519280.cif