Information card for entry 2004293

Structure parameters

• Chemical name: N-(2-hydroxyethyl)N-dihydroxyethylammonium 2-(2,6-dichlorophenylamino)phenylacetate
• Formula: C18 H22 Cl2 N2 O4
• Calculated formula: C18 H22 Cl2 N2 O4
• SMILES: Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1.[NH2+](CCO)CCO
• Title of publication: Anti-Inflammatory Drugs. II. Salt of 2-(2,6-Dichlorophenylamino)phenylacetic Acid with Diethanolamine
• Authors of publication: Castellari, C.; Ottani, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2612 - 2615
• a: 11.772 ± 0.005 Å
• b: 9.346 ± 0.003 Å
• c: 17.186 ± 0.008 Å
• α: 90 ± 0.03°
• β: 91.7 ± 0.04°
• γ: 90 ± 0.03°
• Cell volume: 1890 ± 1.3 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: 0.1163
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.0773
• Goodness-of-fit parameter for all reflections: 1.006
• Goodness-of-fit parameter for significantly intense reflections: 1.125
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No