Information card for entry 2222060

Structure parameters

• Chemical name: Ethyl 3-nitro-4-(<i>n</i>-propylamino)benzoate
• Formula: C12 H16 N2 O4
• Calculated formula: C12 H16 N2 O4
• SMILES: O(CC)C(=O)c1cc(N(=O)=O)c(NCCC)cc1
• Title of publication: Ethyl 3-nitro-4-(<i>n</i>-propylamino)benzoate
• Authors of publication: Zhang, Guo-Hua; Wu, Yong-Zhong; Li, Hao-Yuan; Liu, Bo-Nian; Guo, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1380
• a: 4.44 ± 0.0009 Å
• b: 12.606 ± 0.003 Å
• c: 13.209 ± 0.003 Å
• α: 61.71 ± 0.019°
• β: 83.02 ± 0.03°
• γ: 81.75 ± 0.03°
• Cell volume: 643.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1695
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes