Information card for entry 1503069

Structure parameters

• Formula: C19 H17 Cl O
• Calculated formula: C19 H17 Cl O
• SMILES: Clc1ccc([C@@H]2[C@@](c3ccccc3)(C=CC(=O)C2)C)cc1.Clc1ccc([C@H]2[C@](c3ccccc3)(C=CC(=O)C2)C)cc1
• Title of publication: Synthesis of all-carbon, quaternary center-containing cyclohexenones through an organocatalyzed, multicomponent coupling.
• Authors of publication: Yang, Hua; Carter, Rich G.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 3108 - 3111
• a: 6.508 ± 0.002 Å
• b: 10.191 ± 0.003 Å
• c: 12.222 ± 0.004 Å
• α: 91.608 ± 0.006°
• β: 103.611 ± 0.005°
• γ: 101.668 ± 0.005°
• Cell volume: 769.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No