Information card for entry 2221815

Structure parameters

• Chemical name: 4-Ethylamino-3-nitrobenzoic acid
• Formula: C9 H10 N2 O4
• Calculated formula: C9 H10 N2 O4
• SMILES: O=N(=O)c1cc(ccc1NCC)C(=O)O
• Title of publication: 4-Ethylamino-3-nitrobenzoic acid
• Authors of publication: Narendra Babu, Shivanagere Nagojappa; Abdul Rahim, Aisyah Saad; Abd Hamid, Shafida; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1079
• a: 3.9354 ± 0.0004 Å
• b: 8.4741 ± 0.0009 Å
• c: 13.8106 ± 0.0015 Å
• α: 89.256 ± 0.005°
• β: 84.73 ± 0.004°
• γ: 82.304 ± 0.004°
• Cell volume: 454.49 ± 0.08 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0557
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes