Information card for entry 1545437

Structure parameters

• Formula: C12 H12 Br N O3
• Calculated formula: C12 H12 Br N O3
• SMILES: Brc1ccc(C2(N(=O)=O)C(=O)CCCC2)cc1
• Title of publication: Copper-Assisted Direct Nitration of Cyclic Ketones with Ceric Ammonium Nitrate for the Synthesis of Tertiary α-Nitro-α-substituted Scaffolds.
• Authors of publication: Zhang, Zhi-Qiang; Chen, Tao; Zhang, Fu-Min
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1124 - 1127
• a: 7.7792 ± 0.001 Å
• b: 11.9136 ± 0.0013 Å
• c: 25.989 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2408.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1852
• Residual factor for significantly intense reflections: 0.1015
• Weighted residual factors for significantly intense reflections: 0.243
• Weighted residual factors for all reflections included in the refinement: 0.3221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No