Information card for entry 4507682

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 ų
• 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 Fobs: No