Information card for entry 4031849

Structure parameters

• Formula: C21 H19 N O2
• Calculated formula: C21 H19 N O2
• SMILES: c1(ccccc1)C(c1ccccc1)(C(=O)Nc1ccc(cc1)C)O
• Title of publication: Chemoselective Transformation of Diarylethanones to Arylmethanoic Acids and Diarylmethanones and Mechanistic Insights.
• Authors of publication: Wang, Xing; Chen, Rui-Xi; Wei, Zeng-Feng; Zhang, Chen-Yang; Tu, Hai-Yang; Zhang, Ai-Dong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 238 - 249
• a: 13.406 ± 0.003 Å
• b: 11.18 ± 0.003 Å
• c: 11.221 ± 0.003 Å
• α: 90°
• β: 95.914 ± 0.004°
• γ: 90°
• Cell volume: 1672.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.085
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No