Crystallography Open Database

Information card for entry 7224732

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Structure parameters

Formula	C9 H9 N3 O2 S2
Calculated formula	C9 H9 N3 O2 S2
SMILES	S(=O)(=O)(N=C1SC=CN1)c1ccc(N)cc1
Title of publication	Experimental electron densities of neutral and zwitterionic forms of the drug piroxicam
Authors of publication	Shi, X.; El Hassan, N.; Ikni, A.; Li, W.; Guiblin, N.; Spasojević de-Biré, A.; Ghermani, N. E.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	18
Pages of publication	3289
a	15.488 ± 0.005 Å
b	8.481 ± 0.005 Å
c	17.387 ± 0.005 Å
α	90°
β	112.763 ± 0.005°
γ	90°
Cell volume	2106 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0323
Weighted residual factors for all reflections included in the refinement	0.0323
Goodness-of-fit parameter for all reflections included in the refinement	0.474
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224732.cif
182989	2016-05-17	Fixing some Z values and formulae	7224732.cif
182634	2016-05-06	cif/ Updating files of 7224730, 7224731, 7224732, 7224733 Original log message: Adding full bibliography for 7224730--7224733.cif.	7224732.cif
180578	2016-03-29	cif/ Adding structures of 7224730, 7224731, 7224732, 7224733 via cif-deposit CGI script.	7224732.cif