Information card for entry 7152795

Structure parameters

• Formula: C17 H13 F O2
• Calculated formula: C17 H13 F O2
• SMILES: c1(ccc(cc1)/C=C(/C(=O)C)C(=O)c1ccccc1)F
• Title of publication: Synthesis of α-iodoketals from methyl ketones via sustainable and orthogonal tandem catalysis.
• Authors of publication: Yang, Yan; Gao, Meng; Shu, Wen-Ming; Wu, Liu-Ming; Zhang, Dong-Xue; Wu, An-Xin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1226 - 1233
• a: 9.0702 ± 0.0012 Å
• b: 15.872 ± 0.002 Å
• c: 19.619 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2824.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No