Crystallography Open Database

Information card for entry 4507682

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Structure parameters

Formula	C14 H13 N3 O6 S2
Calculated formula	C14 H13 N3 O6 S2
SMILES	S1(=O)(=O)N(C(=C([O-])c2sccc12)C(=O)Nc1[nH+]cccc1)C.OC=O
Title of publication	Solubility Advantage of Tenoxicam Phenolic Cocrystals Compared to Salts
Authors of publication	Bolla, Geetha; Sanphui, Palash; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	1988
a	12.08 ± 0.003 Å
b	14.546 ± 0.003 Å
c	9.954 ± 0.002 Å
α	90°
β	110.05 ± 0.03°
γ	90°
Cell volume	1643.1 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1358
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507682.cif
179612	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/76.	4507682.cif
85620	2013-05-07	cif/ Adding structures of 4507682 via cif-deposit CGI script.	4507682.cif