Information card for entry 1505960

Structure parameters

• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: [C@@]1([C@H](CCCC1)C)([C@@H]1C=C(C(=O)O1)C)O.[C@]1([C@@H](CCCC1)C)([C@H]1C=C(C(=O)O1)C)O
• Title of publication: Diastereoselective, vinylogous mukaiyama aldol additions of silyloxy furans to cyclic ketones: annulation of butenolides and gamma-lactones.
• Authors of publication: Kong, Ke; Romo, Daniel
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 2909 - 2912
• a: 6.4828 ± 0.0014 Å
• b: 8.2179 ± 0.0016 Å
• c: 20.787 ± 0.005 Å
• α: 90°
• β: 94.519 ± 0.013°
• γ: 90°
• Cell volume: 1104 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No