Information card for entry 4501816

Structure parameters

• Formula: C32 H32 N6 O13 S4
• Calculated formula: C32 H32 N6 O13 S4
• SMILES: c1cccc2S(=O)(=O)N(C(=C(c12)O)C(=O)Nc1ncc(s1)C)C.[O-]C(=O)C[C@H](O)C(=O)O.O=C(C1=C(c2ccccc2S(=O)(=O)N1C)O)Nc1sc(c[nH+]1)C
• Title of publication: Supramolecular Architectures of Meloxicam Carboxylic Acid Cocrystals, a Crystal Engineering Case Study
• Authors of publication: Cheney, Miranda L.; Weyna, David R.; Shan, Ning; Hanna, Mazen; Wojtas, Lukasz; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 4401
• a: 7.278 ± 0.002 Å
• b: 8.55 ± 0.002 Å
• c: 15.15 ± 0.004 Å
• α: 84.115 ± 0.003°
• β: 81.617 ± 0.004°
• γ: 70.489 ± 0.003°
• Cell volume: 877.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No