Information card for entry 2010195

Structure parameters

• Chemical name: N-(2-hydroxyethyl)pyrrolidinium[2-[(2,6-dichlorophenyl)amino]phenyl]acetate
• Formula: C20 H24 Cl2 N2 O3
• Calculated formula: C20 H24 Cl2 N2 O3
• SMILES: Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1.[NH+]1(CCCC1)CCO
• Title of publication: Anti-inflammatory drugs: 1-(2-hydroxyethyl)pyrrolidinium salt of diclofenac
• Authors of publication: Castellari, Carlo; Sabatino, Piera
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1723 - 1726
• a: 11.663 ± 0.002 Å
• b: 11.909 ± 0.01 Å
• c: 15.306 ± 0.01 Å
• α: 76.01 ± 0.06°
• β: 84.67 ± 0.03°
• γ: 87.14 ± 0.04°
• Cell volume: 2053 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0608
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections: 0.1191
• Weighted residual factors for significantly intense reflections: 0.108
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.147
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No