Information card for entry 2218868

Structure parameters

• Chemical name: Ethyl 3-nitro-4-(propylamino)benzoate
• Formula: C12 H16 N2 O4
• Calculated formula: C12 H16 N2 O4
• SMILES: O=N(=O)c1cc(ccc1NCCC)C(=O)OCC
• Title of publication: Ethyl 3-nitro-4-(propylamino)benzoate
• Authors of publication: Mohd. Maidin, Siti Marina; Abdul Rahim, Aisyah Saad; Abdul Hamid, Shafida; Kia, Reza; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1501 - o1502
• a: 4.4914 ± 0.0004 Å
• b: 12.0828 ± 0.0009 Å
• c: 12.8763 ± 0.0009 Å
• α: 62.494 ± 0.004°
• β: 81.055 ± 0.004°
• γ: 83.494 ± 0.004°
• Cell volume: 611.57 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.236
• Weighted residual factors for all reflections included in the refinement: 0.2518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes