Information card for entry 7155194

Structure parameters

• Formula: C18 H12 Cl F O3
• Calculated formula: C18 H12 Cl F O3
• SMILES: c12cc(ccc1C(=O)[C@@](CC2)([C@@H]1c2ccccc2C(=O)O1)F)Cl
• Title of publication: Catalytic cascade aldol-cyclization of tertiary ketone enolates for enantioselective synthesis of keto-esters with a C-F quaternary stereogenic center.
• Authors of publication: Sha, Wanxing; Zhang, Lijun; Zhang, Wenzhong; Mei, Haibo; Soloshonok, Vadim A.; Han, Jianlin; Pan, Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 30
• Pages of publication: 7295 - 7303
• a: 7.958 ± 0.003 Å
• b: 9.449 ± 0.003 Å
• c: 19.866 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No