Information card for entry 2222973

Structure parameters

• Chemical name: Ethyl 4-butylamino-3-nitrobenzoate
• Formula: C13 H18 N2 O4
• Calculated formula: C13 H18 N2 O4
• SMILES: O=C(OCC)c1cc(N(=O)=O)c(NCCCC)cc1
• Title of publication: Ethyl 4-butylamino-3-nitrobenzoate
• Authors of publication: Narendra Babu, Shivanagere Nagojappa; Abdul Rahim, Aisyah Saad; Abd Hamid, Shafida; Balasubramani, Kasthuri; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2070 - o2071
• a: 65.292 ± 0.002 Å
• b: 3.9555 ± 0.0002 Å
• c: 31.4417 ± 0.0011 Å
• α: 90°
• β: 104.833 ± 0.003°
• γ: 90°
• Cell volume: 7849.6 ± 0.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1039
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes