Information card for entry 1557481

Structure parameters

• Formula: C21 H22 Cl N3 O2
• Calculated formula: C21 H22 Cl N3 O2
• 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: 7.9299 ± 0.0005 Å
• b: 9.3219 ± 0.0004 Å
• c: 13.5862 ± 0.0009 Å
• α: 87.768 ± 0.004°
• β: 76.928 ± 0.005°
• γ: 76.025 ± 0.005°
• Cell volume: 949.2 ± 0.1 ų
• Cell temperature: 290.8 ± 0.1 K
• Ambient diffraction temperature: 290.8 ± 0.1 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: 0.0783
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No