Information card for entry 2218871

Structure parameters

• Chemical name: Ethyl 4-(<i>tert</i>-butylamino)-3-nitrobenzoate
• Formula: C13 H18 N2 O4
• Calculated formula: C13 H18 N2 O4
• SMILES: O(C(=O)c1cc(N(=O)=O)c(NC(C)(C)C)cc1)CC
• Title of publication: Ethyl 4-(<i>tert</i>-butylamino)-3-nitrobenzoate
• Authors of publication: Mohd. Maidin, Siti Marina; Abdul Rahim, Aisyah Saad; Osman, Hasnah; 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: o1550 - o1551
• a: 16.0471 ± 0.0005 Å
• b: 6.6417 ± 0.0002 Å
• c: 30.018 ± 0.0009 Å
• α: 90°
• β: 121.688 ± 0.002°
• γ: 90°
• Cell volume: 2722.37 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0625
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes