Information card for entry 1518725

Structure parameters

• Formula: C18 H12 F N O3
• Calculated formula: C18 H12 F N O3
• SMILES: c1(ccc(cc1)c1cc(cc(c1F)c1ccccc1)O)N(=O)=O
• Title of publication: One-pot synthesis of 3,5-disubstituted and polysubstituted phenols from acyclic precursors.
• Authors of publication: Qian, Jinlong; Yi, Wenbin; Huang, Xin; Miao, Yongbo; Zhang, Junkai; Cai, Chun; Zhang, Wei
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1090 - 1093
• a: 3.798 ± 0.006 Å
• b: 11.416 ± 0.015 Å
• c: 31.2 ± 0.04 Å
• α: 90°
• β: 90.82 ± 0.02°
• γ: 90°
• Cell volume: 1353 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1059
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No