Information card for entry 7152794

Structure parameters

• Formula: C18 H16 O2
• Calculated formula: C18 H16 O2
• SMILES: Cc1ccc(cc1)/C=C(/C(=O)C)C(=O)c1ccccc1
• 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: 30.156 ± 0.007 Å
• b: 8.795 ± 0.002 Å
• c: 11.162 ± 0.003 Å
• α: 90°
• β: 100.061 ± 0.004°
• γ: 90°
• Cell volume: 2914.9 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No