Information card for entry 4507683

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 ų
• 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 Fobs: No