Crystallography Open Database

Information card for entry 1519218

1519217 << 1519218 >> 1519219

Preview

Coordinates	1519218.cif
External links	PubChem

Structure parameters

Formula	C12 H12 N4 O3 S
Calculated formula	C12 H12 N4 O3 S
SMILES	S(=O)(=O)(Nc1nccnc1)c1ccc(NC(=O)C)cc1
Title of publication	N-[4-(1,4-Dihhydro-pyrazin-2-ylsulfamoyl]-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	168
a	8.453 ± 0.002 Å
b	11.809 ± 0.002 Å
c	14.541 ± 0.003 Å
α	104.79 ± 0.03°
β	104.05 ± 0.03°
γ	98.4 ± 0.03°
Cell volume	1327.5 ± 0.6 Å³
Cell temperature	320 ± 2 K
Ambient diffraction temperature	320 ± 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	0.0954
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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.	1519218.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.	1519218.cif
135536	2015-05-05	cif/ Adding structures of 1519218 via cif-deposit CGI script.	1519218.cif