Information card for entry 4105071

Structure parameters

• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: C1(=O)C[C@H]([C@@H]([C@]1(C)O)C(=O)OCc1ccccc1)C
• Title of publication: Asymmetric Synthesis of Functionalized Cyclopentanones via a Multicatalytic Secondary Amine/N-Heterocyclic Carbene Catalyzed Cascade Sequence
• Authors of publication: Stephen P. Lathrop; Tomislav Rovis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13628 - 13630
• a: 11.8387 ± 0.0006 Å
• b: 4.987 ± 0.0003 Å
• c: 12.2899 ± 0.0006 Å
• α: 90°
• β: 107.049 ± 0.003°
• γ: 90°
• Cell volume: 693.7 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No