Information card for entry 2007302

Structure parameters

• Chemical name: 3-Acetamido-6-nitrobenzyl acetate monohydrate
• Formula: C11 H14 N2 O6
• Calculated formula: C11 H14 N2 O6
• SMILES: O=N(=O)c1c(cc(NC(=O)C)cc1)COC(=O)C.O
• 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: 7.453 ± 0.003 Å
• b: 10.939 ± 0.005 Å
• c: 15.473 ± 0.009 Å
• α: 90°
• β: 93.84 ± 0.03°
• γ: 90°
• Cell volume: 1258.7 ± 1.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0746
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.1386
• Weighted residual factors for significantly intense reflections: 0.1185
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No