Information card for entry 2222624

Structure parameters

• Chemical name: 3-[(3,4-Dichlorophenyl)aminocarbonyl]propionic acid monohydrate
• Formula: C10 H11 Cl2 N O4
• Calculated formula: C10 H11 Cl2 N O4
• SMILES: Clc1ccc(NC(=O)CCC(=O)O)cc1Cl.O
• Title of publication: 3-[(3,4-Dichlorophenyl)aminocarbonyl]propionic acid monohydrate
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Saraswathi, B. S.; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1722
• a: 9.5634 ± 0.0009 Å
• b: 7.4527 ± 0.0007 Å
• c: 17.292 ± 0.002 Å
• α: 90°
• β: 104.35 ± 0.02°
• γ: 90°
• Cell volume: 1194 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes