Information card for entry 2212718

Structure parameters

• Chemical name: 4-Nitrobenzyl 2-(anilinocarbonyl)propionate
• Formula: C17 H16 N2 O5
• Calculated formula: C17 H16 N2 O5
• SMILES: c1c(ccc(c1)COC(=O)C(C)C(=O)Nc1ccccc1)N(=O)=O
• Title of publication: 4-Nitrobenzyl 2-(anilinocarbonyl)propionate
• Authors of publication: Cun-Kuan Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1131 - o1132
• a: 15.867 ± 0.003 Å
• b: 4.882 ± 0.001 Å
• c: 21.141 ± 0.004 Å
• α: 90°
• β: 101.46 ± 0.03°
• γ: 90°
• Cell volume: 1605 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes