Crystallography Open Database

Information card for entry 4507683

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Structure parameters

Formula	C13 H12 Cl N3 O4 S2
Calculated formula	C13 H12 Cl N3 O4 S2
SMILES	S1(=O)(=O)c2c(scc2)C(=C(C(=O)Nc2[nH+]cccc2)N1C)O.[Cl-]
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	10.636 ± 0.0018 Å
b	15.312 ± 0.003 Å
c	10.4996 ± 0.0018 Å
α	90°
β	116.543 ± 0.002°
γ	90°
Cell volume	1529.7 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0397
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	4507683.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.	4507683.cif
85621	2013-05-07	cif/ Adding structures of 4507683 via cif-deposit CGI script.	4507683.cif