Information card for entry 1557485

Structure parameters

• Formula: C17 H19 Cl N2 O3
• Calculated formula: C17 H19 Cl N2 O3
• SMILES: Clc1c(c(Nc2c(cccc2)C(=O)O)ccc1)C.O=CN(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: 10.4803 ± 0.0006 Å
• b: 11.8423 ± 0.0009 Å
• c: 13.3309 ± 0.0008 Å
• α: 94.335 ± 0.005°
• β: 95.883 ± 0.005°
• γ: 102.871 ± 0.006°
• Cell volume: 1596.16 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No