Information card for entry 2232766

Structure parameters

• Chemical name: Methyl 2-(4-chloro-3,5-dinitrobenzamido)acetate
• Formula: C10 H8 Cl N3 O7
• Calculated formula: C10 H8 Cl N3 O7
• SMILES: Clc1c(N(=O)=O)cc(C(=O)NCC(=O)OC)cc1N(=O)=O
• Title of publication: Methyl 2-(4-chloro-3,5-dinitrobenzamido)acetate
• Authors of publication: Wu, Xiang-Xiang; Wu, Xue-Fen; Hou, Yi-Min; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3486
• a: 14.5219 ± 0.0005 Å
• b: 4.7949 ± 0.0002 Å
• c: 18.5368 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1290.74 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes