Information card for entry 1557487

Structure parameters

• Formula: C22 H27 N3 O3
• Calculated formula: C22 H27 N3 O3
• SMILES: O=C([O-])c1ccccc1Nc1c(c(ccc1)C)C.O.N(c1cc[nH+]cc1)(C)C
• Title of publication: Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid
• Authors of publication: Ranjan, Subham; Devarapalli, Ramesh; Kundu, Sudeshna; Saha, Subhankar; Deolka, Shubham; Vangala, Venu R.; Reddy, C. Malla
• Journal of publication: IUCrJ
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 173 - 183
• a: 7.7248 ± 0.0003 Å
• b: 8.0592 ± 0.0003 Å
• c: 16.2531 ± 0.0007 Å
• α: 101.711 ± 0.004°
• β: 98.743 ± 0.004°
• γ: 90.16 ± 0.003°
• Cell volume: 978.68 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No