Information card for entry 2005093

Structure parameters

• Chemical name: N-(2-hydroxyethyl)piperazinium[2-[(2,6-dichlorophenyl)amino]phenyl]acetate
• Formula: C20 H25 Cl2 N3 O3
• Calculated formula: C20 H25 Cl2 N3 O3
• SMILES: Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1.[NH+]1(CCNCC1)CCO
• Title of publication: Anti-Inflammatory Drugs. III. Salts of Diclofenac with <i>N</i>-(2-Hydroxyethyl)piperidine, <i>N</i>-(2-Hydroxyethyl)morpholine and <i>N</i>-(2-Hydroxyethyl)piperazine
• Authors of publication: Castellari, C.; Sabatino, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1708 - 1712
• a: 9.681 ± 0.005 Å
• b: 13.083 ± 0.004 Å
• c: 16.582 ± 0.005 Å
• α: 90 ± 0.03°
• β: 91.66 ± 0.04°
• γ: 90 ± 0.03°
• Cell volume: 2099.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1858
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.159
• Weighted residual factors for significantly intense reflections: 0.1102
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.185
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No