Information card for entry 1555955

Structure parameters

• Formula: C13 H15 Cl O
• Calculated formula: C13 H15 Cl O
• SMILES: Cl[C@@H]1[C@@H]2CC(=O)[C@H]3[C@@H]4C[C@H]([C@H]3[C@]12C)C=C4
• Title of publication: Enantioselective Conversion of Achiral Cyclohexadienones to Chiral Cyclohexenones by Desymmetrization.
• Authors of publication: Han, Yixin; Breitler, Simon; Zheng, Shao-Liang; Corey, E. J.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 6172 - 6175
• a: 8.7518 ± 0.0002 Å
• b: 8.9722 ± 0.0002 Å
• c: 13.5378 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1063.03 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0201
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No