Information card for entry 2222231

Structure parameters

• Chemical name: 4-Cyclobutylamino-3-nitrobenzoic acid
• Formula: C11 H12 N2 O4
• Calculated formula: C11 H12 N2 O4
• SMILES: O=C(O)c1cc(N(=O)=O)c(NC2CCC2)cc1
• Title of publication: 4-Cyclobutylamino-3-nitrobenzoic acid
• Authors of publication: Narendra Babu, Shivanagere Nagojappa; Abdul Rahim, Aisyah Saad; Osman, Hasnah; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1566 - o1567
• a: 9.8555 ± 0.0002 Å
• b: 10.5308 ± 0.0002 Å
• c: 10.911 ± 0.0002 Å
• α: 74.86 ± 0.001°
• β: 78.265 ± 0.001°
• γ: 84.826 ± 0.001°
• Cell volume: 1069.44 ± 0.04 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes