Information card for entry 2224916

Structure parameters

• Chemical name: Methyl 3-[(3,5-dichloroanilino)carbonyl]propionate
• Formula: C11 H11 Cl2 N O3
• Calculated formula: C11 H11 Cl2 N O3
• SMILES: c1(cc(cc(c1)Cl)Cl)NC(=O)CCC(=O)OC
• Title of publication: Methyl 3-[(3,5-dichloroanilino)carbonyl]propionate
• Authors of publication: Saraswathi, B. S.; Gowda, B. Thimme; Foro, Sabine; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o387
• a: 12.865 ± 0.002 Å
• b: 14.753 ± 0.003 Å
• c: 14.114 ± 0.002 Å
• α: 90°
• β: 109.59 ± 0.02°
• γ: 90°
• Cell volume: 2523.7 ± 0.8 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes