Information card for entry 4115783

Structure parameters

• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: O[C@H]1[C@@H]2O[C@@H]2C(=O)C2=C1[C@H](OC2)[C@H](O)CCC.O[C@@H]1[C@H]2O[C@H]2C(=O)C2=C1[C@@H](OC2)[C@@H](O)CCC
• Title of publication: Total Synthesis of the NF-κB Inhibitor (-)-Cycloepoxydon: Utilization of Tartrate-Mediated Nucleophilic Epoxidation
• Authors of publication: Chaomin Li; Emily A. Pace; Mei-Chih Liang; Emil Lobkovsky; Thomas D. Gilmore; John A. Porco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 11308 - 11309
• a: 8.8454 ± 0.0008 Å
• b: 18.724 ± 0.0016 Å
• c: 13.662 ± 0.0011 Å
• α: 90°
• β: 90.216 ± 0.004°
• γ: 90°
• Cell volume: 2262.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No