Information card for entry 7120410

Structure parameters

• Common name: No
• Chemical name: 4-(2-nitropropan-2-yl)-2-phenylpyrimidine
• Formula: C13 H13 N3 O2
• Calculated formula: C13 H13 N3 O2
• SMILES: n1c(nccc1C(N(=O)=O)(C)C)c1ccccc1
• Title of publication: Co-Catalyzed Highly Selective C(sp3)−H Nitration
• Authors of publication: Zhou, Yao; Tang, Zhonghe; Song, Qiuling
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.3577 ± 0.0009 Å
• b: 9.9881 ± 0.0011 Å
• c: 16.612 ± 0.002 Å
• α: 89.395 ± 0.01°
• β: 88.058 ± 0.01°
• γ: 89.171 ± 0.01°
• Cell volume: 1219.9 ± 0.2 ų
• Cell temperature: 295.28 ± 0.1 K
• Ambient diffraction temperature: 295.28 ± 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: 0.1379
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2414
• Weighted residual factors for all reflections included in the refinement: 0.2856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No