Information card for entry 4501817

Structure parameters

• Formula: C21 H19 N3 O7 S2
• Calculated formula: C21 H19 N3 O7 S2
• SMILES: s1c(NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O)ncc1C.c1(C(=O)O)c(cccc1)O
• 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: 11.0844 ± 0.0005 Å
• b: 11.8433 ± 0.0005 Å
• c: 16.4532 ± 0.0007 Å
• α: 90°
• β: 97.386 ± 0.003°
• γ: 90°
• Cell volume: 2141.99 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No