Information card for entry 4108581

Structure parameters

• Formula: C10 H18 O2
• Calculated formula: C10 H18 O2
• SMILES: O=C(C)[C@H]1[C@@H](CCC[C@]1(O)C)C
• 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: 5.3896 ± 0.0008 Å
• b: 9.8022 ± 0.0015 Å
• c: 9.3448 ± 0.0013 Å
• α: 90°
• β: 90.939 ± 0.006°
• γ: 90°
• Cell volume: 493.62 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0806
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No