Information card for entry 2221313

Structure parameters

• Chemical name: 3-[(3,5-Dichloroanilino)carbonyl]propionic acid
• Formula: C10 H9 Cl2 N O3
• Calculated formula: C10 H9 Cl2 N O3
• SMILES: c1(cc(cc(c1)Cl)Cl)NC(=O)CCC(=O)O
• Title of publication: 3-[(3,5-Dichloroanilino)carbonyl]propionic acid
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Saraswathi, B. S.; Terao, Hiromitsu; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o873
• a: 7.35 ± 0.001 Å
• b: 10.318 ± 0.002 Å
• c: 15.031 ± 0.003 Å
• α: 90°
• β: 99.44 ± 0.02°
• γ: 90°
• Cell volume: 1124.5 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes