Information card for entry 2222154

Structure parameters

• Common name: 4-<i>tert</i>-butylamino-3-nitrobenzoic acid
• Formula: C11 H14 N2 O4
• Calculated formula: C11 H14 N2 O4
• SMILES: c1cc(cc(c1NC(C)(C)C)N(=O)=O)C(=O)O
• Title of publication: 4-<i>tert</i>-Butylamino-3-nitrobenzoic acid
• Authors of publication: Narendra Babu, Shivanagere Nagojappa; Abdul Rahim, Aisyah Saad; Abd Hamid, Shafida; Jebas, Samuel Robinson; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1233 - o1234
• a: 20.8125 ± 0.0015 Å
• b: 6.7412 ± 0.0005 Å
• c: 8.0793 ± 0.0005 Å
• α: 90°
• β: 90.863 ± 0.006°
• γ: 90°
• Cell volume: 1133.41 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes