Information card for entry 2218108

Structure parameters

• Chemical name: 3-(3,5-Dichloroanilinocarbonyl)propionic acid
• Formula: C10 H9 Cl2 N O3
• Calculated formula: C10 H9 Cl2 N O3
• SMILES: Clc1cc(NC(=O)CCC(=O)O)cc(Cl)c1
• Title of publication: 3-(3,5-Dichloroanilinocarbonyl)propionic acid
• Authors of publication: Shah, Farooq Ali; Tahir, M. Nawaz; Ali, Saqib; Kashmiri, Muhammad Akram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o787
• a: 4.8568 ± 0.0002 Å
• b: 8.6677 ± 0.0004 Å
• c: 13.9038 ± 0.0008 Å
• α: 74.467 ± 0.003°
• β: 80.495 ± 0.002°
• γ: 82.712 ± 0.003°
• Cell volume: 554.09 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes