Information card for entry 2215632

Structure parameters

• Chemical name: 3-Acetamido-5-nitrobenzyl acetate
• Formula: C11 H12 N2 O5
• Calculated formula: C11 H12 N2 O5
• SMILES: O=C(Nc1cc(cc(N(=O)=O)c1)COC(=O)C)C
• Title of publication: 3-Acetamido-5-nitrobenzyl acetate
• Authors of publication: Khan, Gul S.; Lehmann, Anna L.; George R. Clark; Barker, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3984 - o3984
• a: 10.5303 ± 0.0002 Å
• b: 21.2894 ± 0.0002 Å
• c: 15.541 ± 0.0002 Å
• α: 90°
• β: 105.508 ± 0.001°
• γ: 90°
• Cell volume: 3357.2 ± 0.08 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 4
• 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: 0.057
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes