Information card for entry 2221625

Structure parameters

• Common name: 4-(butylamino)-3-nitrobenzoic acid
• Chemical name: 4-Butylamino-3-nitrobenzoic acid
• Formula: C11 H14 N2 O4
• Calculated formula: C11 H14 N2 O4
• SMILES: O=C(O)c1ccc(NCCCC)c(N(=O)=O)c1
• Title of publication: 4-Butylamino-3-nitrobenzoic acid
• Authors of publication: Narendra Babu, Shivanagere Nagojappa; Abdul Rahim, Aisyah Saad; Osman, Hasnah; Jebas, Samuel Robinson; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1122 - o1123
• a: 14.5188 ± 0.0006 Å
• b: 13.8801 ± 0.0006 Å
• c: 22.5694 ± 0.0009 Å
• α: 90°
• β: 90.233 ± 0.002°
• γ: 90°
• Cell volume: 4548.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0846
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes