Information card for entry 2240582

Structure parameters

• Chemical name: 3-Amino-4-nitrobenzyl acetate
• Formula: C9 H10 N2 O4
• Calculated formula: C9 H10 N2 O4
• SMILES: O(Cc1cc(N)c(N(=O)=O)cc1)C(=O)C
• Title of publication: Isolation of 3-amino-4-nitrobenzyl acetate: evidence of an undisclosed impurity in 5-amino-2-nitrobenzoic acid
• Authors of publication: Quillian, Brandon; Hendricks, Jordan; Trivitayakhun, Matthew; Padgett, Clifford W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 606 - 608
• a: 14.4803 ± 0.0015 Å
• b: 11.4054 ± 0.0011 Å
• c: 13.0936 ± 0.0013 Å
• α: 90°
• β: 116.341 ± 0.008°
• γ: 90°
• Cell volume: 1937.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes