Information card for entry 4032142

Structure parameters

• Formula: C17 H14 O4
• Calculated formula: C17 H14 O4
• SMILES: [C@H]1(C(=O)c2ccccc2)[C@](c2ccccc2)(C(=O)OC)O1.[C@@H]1(C(=O)c2ccccc2)[C@@](c2ccccc2)(C(=O)OC)O1
• Title of publication: Room-Temperature Coupling/Decarboxylation Reaction of α-Oxocarboxylates with α-Bromoketones: Solvent-Controlled Regioselectivity for 1,2- and 1,3-Diketones.
• Authors of publication: He, Zhen; Qi, Xiaotian; She, Zhijie; Zhao, Yinsong; Li, Shiqing; Tang, Junbin; Gao, Ge; Lan, Yu; You, Jingsong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1403 - 1411
• a: 9.154 ± 0.0007 Å
• b: 9.2199 ± 0.0007 Å
• c: 10.1419 ± 0.0007 Å
• α: 64.85 ± 0.007°
• β: 84.832 ± 0.006°
• γ: 67.071 ± 0.007°
• Cell volume: 710.67 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No