Information card for entry 2202491

Structure parameters

• Chemical name: (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-N-methyl-1-hexanaminium-2- [2-methyl-3-(trifluoromethyl)anilino]nicotinate
• Formula: C21 H28 F3 N3 O7
• Calculated formula: C21 H28 F3 N3 O7
• SMILES: FC(F)(F)c1cccc(Nc2ncccc2C(=O)[O-])c1C.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[NH2+]C
• Title of publication: The complex of flunixin and meglumine
• Authors of publication: Xiao-Ji Cao; Yuan-Jiang Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1471 - o1473
• a: 9.91 ± 0.001 Å
• b: 6.914 ± 0.001 Å
• c: 16.578 ± 0.002 Å
• α: 90°
• β: 91.86 ± 0.01°
• γ: 90°
• Cell volume: 1135.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes