Information card for entry 4105072

Structure parameters

• Formula: C14 H16 O3
• Calculated formula: C14 H16 O3
• SMILES: C1C(=O)[C@]([C@H]([C@@H]1C)C(=O)c1ccccc1)(C)O
• 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: 5.7342 ± 0.0005 Å
• b: 15.4013 ± 0.0012 Å
• c: 13.9378 ± 0.001 Å
• α: 90°
• β: 93.861 ± 0.003°
• γ: 90°
• Cell volume: 1228.11 ± 0.17 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: 0.0481
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No