Information card for entry 4507678

Structure parameters

• Formula: C13 H11 N3 O4 S2
• Calculated formula: C13 H11 N3 O4 S2
• SMILES: S1(=O)(=O)N(C(C(=O)Nc2[nH+]cccc2)=C([O-])c2sccc12)C
• 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: 10.5203 ± 0.0012 Å
• b: 10.9798 ± 0.0011 Å
• c: 12.6131 ± 0.0012 Å
• α: 90.891 ± 0.008°
• β: 106.074 ± 0.009°
• γ: 91.642 ± 0.009°
• Cell volume: 1399 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No