Information card for entry 7244581

Structure parameters

• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: O=C(c1ccccc1)COC(=O)c1ccccc1
• Title of publication: Electrocatalytic synthesis of α,α-gem-dihalide ketones from α-mono-halide ketones and unexpected dimer condensation
• Authors of publication: Zhou, Bei; He, Yu-Juan; Tao, Yun-Feng; Liu, Lan-Xiang; Hu, Min; Chang, Zu-Hui; Lei, Hong; Lin, Jun; Lin, Tong; Du, Guan-Ben
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 7
• Pages of publication: 2859 - 2870
• a: 8.9535 ± 0.0003 Å
• b: 14.0575 ± 0.0005 Å
• c: 9.4542 ± 0.0003 Å
• α: 90°
• β: 90.799 ± 0.002°
• γ: 90°
• Cell volume: 1189.83 ± 0.07 ų
• Cell temperature: 149.44 K
• Ambient diffraction temperature: 149.44 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: 0.0826
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No