Information card for entry 4114426

Structure parameters

• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: O1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)CCC[C@@H]12)COC3)C.O1[C@@H]2[C@H]([C@@H]3[C@H](C(=O)CCC[C@H]12)COC3)C
• 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: 5.7519 ± 0.0005 Å
• b: 23.9349 ± 0.0019 Å
• c: 8.0206 ± 0.0006 Å
• α: 90°
• β: 103.744 ± 0.002°
• γ: 90°
• Cell volume: 1072.59 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No