Information card for entry 2007300

Structure parameters

• Common name: 3-acetamido-2-nitrobenzyl acetate
• Chemical name: 3-acetamido-2-nitrobenzyl acetate
• Formula: C11 H12 N2 O5
• Calculated formula: C11 H12 N2 O5
• SMILES: O=N(=O)c1c(cccc1NC(=O)C)COC(=O)C
• Title of publication: Nitro Derivatives of 3-Acetamidobenzyl Acetate
• Authors of publication: Mazurek, Jarosław; Lis, Tadeusz; Rusek, Grzegorz; Krajewski, Krzysztof
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 863 - 867
• a: 4.851 ± 0.004 Å
• b: 6.288 ± 0.005 Å
• c: 9.781 ± 0.008 Å
• α: 99.96 ± 0.07°
• β: 101.26 ± 0.07°
• γ: 91.04 ± 0.07°
• Cell volume: 287.8 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.0971
• Goodness-of-fit parameter for all reflections: 1.144
• Goodness-of-fit parameter for significantly intense reflections: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No