Information card for entry 2011891

Structure parameters

• Chemical name: Diethylammonium [2-(2,6-dichlorophenylamino)phenyl]acetate hydrate
• Formula: C18 H24 Cl2 N2 O3
• Calculated formula: C18 H24 Cl2 N2 O3
• SMILES: O.[NH2+](CC)CC.Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1
• Title of publication: Anti-inflammatory drugs. IX. Hydrated diethylammonium [2-(2,6-dichlorophenylamino)phenyl]acetate (HDEA·D·H~2~O)
• Authors of publication: Castellari, Carlo; Comelli, Fabio; Ottani, Stefano
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 437 - 438
• a: 11.749 ± 0.001 Å
• b: 12.296 ± 0.001 Å
• c: 14.591 ± 0.001 Å
• α: 90°
• β: 107.544 ± 0.003°
• γ: 90°
• Cell volume: 2009.9 ± 0.3 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: 0.097
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections: 0.9
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes