Information card for entry 2006253

Structure parameters

• Common name: Diclofenac acid
• Chemical name: (2-((2,6-Dichlorophenyl)amino-phenyl)acetic acid (HD)
• Formula: C14 H11 Cl2 N O2
• Calculated formula: C14 H11 Cl2 N O2
• SMILES: Clc1c(Nc2c(cccc2)CC(=O)O)c(Cl)ccc1
• Title of publication: Two Monoclinic Forms of Diclofenac Acid
• Authors of publication: Carlo Castellari; Stefano Ottani
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 794 - 797
• a: 20.226 ± 0.004 Å
• b: 6.971 ± 0.003 Å
• c: 20.061 ± 0.004 Å
• α: 90°
• β: 109.64 ± 0.02°
• γ: 90°
• Cell volume: 2664 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.0992
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.178
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No