Crystallography Open Database

Information card for entry 1519215

1519214 << 1519215 >> 1519216

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Coordinates	1519215.cif
External links	PubChem

Structure parameters

Common name	Benzenesulfonamidopyrazine
Chemical name	Benzenesulfonamidopyrazine
Formula	C10 H9 N3 O2 S
Calculated formula	C10 H9 N3 O2 S
SMILES	S(=O)(=O)(Nc1nccnc1)c1ccccc1
Title of publication	N-(1,4-Dihydro-pyrazin-2-yl)-benzenesulfonamide
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	165
a	6.05 ± 0.001 Å
b	7.855 ± 0.002 Å
c	12.195 ± 0.002 Å
α	92.78 ± 0.03°
β	103.54 ± 0.03°
γ	111.46 ± 0.03°
Cell volume	518.6 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0648
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	1519215.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.	1519215.cif
135533	2015-05-05	cif/ Adding structures of 1519215 via cif-deposit CGI script.	1519215.cif