Information card for entry 1566904

Structure parameters

• Chemical name: 2-Hydroxyethylammonium [2-(2,6-dichloroanilino)phenyl]acetate monohydrate
• Formula: C16 H20 Cl2 N2 O4
• Calculated formula: C16 H20 Cl2 N2 O4
• SMILES: Clc1c(Nc2c(CC(=O)[O-])cccc2)c(Cl)ccc1.O.[NH3+]CCO
• Title of publication: 2-Hydroxyethylammonium [2-(2,6-dichloroanilino)phenyl]acetate monohydrate
• Authors of publication: Obidova, Nodira; Ashurov, Jamshid; Izotova, Lidiya; Ibragimov, Bakhtiyar
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 4
• Pages of publication: x220441
• a: 19.1257 ± 0.001 Å
• b: 9.3864 ± 0.0005 Å
• c: 10.0502 ± 0.0006 Å
• α: 90°
• β: 103.546 ± 0.006°
• γ: 90°
• Cell volume: 1754.04 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes