Information card for entry 2217934

Structure parameters

• Chemical name: Methyl 4-(butyrylamino)-5-methyl-2-nitrobenzoate
• Formula: C13 H16 N2 O5
• Calculated formula: C13 H16 N2 O5
• SMILES: N(C(=O)CCC)c1cc(N(=O)=O)c(cc1C)C(=O)OC
• Title of publication: Methyl 4-(butyrylamino)-5-methyl-2-nitrobenzoate
• Authors of publication: Yuan, Lian-shan; Li, Xiang; Yao, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o742
• a: 7.637 ± 0.0015 Å
• b: 8.788 ± 0.0018 Å
• c: 11.329 ± 0.002 Å
• α: 81.06 ± 0.03°
• β: 78.48 ± 0.03°
• γ: 68.39 ± 0.03°
• Cell volume: 689.9 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes