Information card for entry 4108582

Structure parameters

• Formula: C15 H20 O2
• Calculated formula: C15 H20 O2
• SMILES: [C@]1([C@@H]([C@H](CCC1)C)C(=O)C)(c1ccccc1)O
• Title of publication: CuH-Catalyzed Enantioselective Intramolecular Reductive Aldol Reactions Generating Three New Contiguous Asymmetric Stereocenters
• Authors of publication: Bruce H. Lipshutz; Benjamin Amorelli; John B. Unger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14378 - 14379
• a: 5.699 ± 0.002 Å
• b: 14.472 ± 0.005 Å
• c: 15.647 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1290.5 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0273
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.377
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No