Information card for entry 4114424

Structure parameters

• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: O=C1[C@H]2[C@@H](C[C@@H]3O[C@@H]3CCC1)COC2.O1C[C@@H]2C(=O)CCC[C@@H]3O[C@@H]3C[C@@H]2C1
• Title of publication: Ring-Opening Metathesis/Oxy-Cope Rearrangement: A New Strategy for the Synthesis of Bicyclic Medium Ring-Containing Compounds
• Authors of publication: Brian H. White; Marc L. Snapper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14901 - 14904
• a: 5.2065 ± 0.0016 Å
• b: 8.686 ± 0.003 Å
• c: 22.676 ± 0.007 Å
• α: 89.9 ± 0.007°
• β: 89.899 ± 0.006°
• γ: 75.109 ± 0.006°
• Cell volume: 991 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.109
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No