Information card for entry 4113414

Structure parameters

• Formula: C20 H22 O2
• Calculated formula: C20 H22 O2
• SMILES: [C@]1([C@@H]([C@H](CCC1)c1ccccc1)C(=O)c1ccccc1)(C)O.[C@@]1([C@H]([C@@H](CCC1)c1ccccc1)C(=O)c1ccccc1)(C)O
• Title of publication: Diastereo- and Enantioselective Catalytic Carbometallative Aldol Cycloreduction: Tandem Conjugate Addition-Aldol Cyclization
• Authors of publication: David F. Cauble; John D. Gipson; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 1110 - 1111
• a: 5.8655 ± 0.0002 Å
• b: 10.3184 ± 0.0004 Å
• c: 13.7171 ± 0.0007 Å
• α: 77.207 ± 0.002°
• β: 88.146 ± 0.002°
• γ: 75.752 ± 0.002°
• Cell volume: 784.47 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No