Information card for entry 4031935

Structure parameters

• Formula: C14 H15 F O3
• Calculated formula: C14 H15 F O3
• SMILES: Fc1ccc2C(=O)[C@@](O)([C@](C(=O)C)(Cc2c1)C)C
• Title of publication: Asymmetric Desymmetrization of 1,3-Diketones via Intramolecular Benzoin Reaction.
• Authors of publication: Li, Yuanzhen; Yang, Shuang; Wen, Genfa; Lin, Qiqiao; Zhang, Guoxiang; Qiu, Lin; Zhang, Xiaoyan; Du, Guangfen; Fang, Xinqiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2763 - 2769
• a: 7.083 ± 0.0002 Å
• b: 7.1796 ± 0.0002 Å
• c: 11.8698 ± 0.0003 Å
• α: 90°
• β: 92.156 ± 0.003°
• γ: 90°
• Cell volume: 603.19 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No