Information card for entry 4114425

Structure parameters

• Formula: C13 H20 O3
• Calculated formula: C13 H20 O3
• SMILES: O=C1CCCCC[C@H]2O[C@@H]2C[C@H]2[C@H]1COC2.O=C1CCCCC[C@@H]2O[C@H]2C[C@@H]2[C@@H]1COC2
• 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: 5.1213 ± 0.0006 Å
• b: 9.2198 ± 0.0011 Å
• c: 25.2 ± 0.003 Å
• α: 90°
• β: 92.314 ± 0.003°
• γ: 90°
• Cell volume: 1188.9 ± 0.2 ų
• Cell temperature: 193 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No