Information card for entry 4108993

Structure parameters

• Formula: C15.5 H25.5 O3
• Calculated formula: C14 H25 O3.5
• SMILES: CC(O)([C@@H]1C[C@@H]2[C@@](O)(CC[C@H]2C(=O)CC1)C)C.O
• Title of publication: Intramolecular Cyclobutadiene Cycloaddition/Cyclopropanation/Thermal Rearrangement: An Effective Strategy for the Asymmetric Syntheses of Pleocarpenene and Pleocarpenone
• Authors of publication: Michael J. Williams; Holly L. Deak; Marc L. Snapper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 486 - 487
• a: 17.124 ± 0.003 Å
• b: 6.0143 ± 0.0009 Å
• c: 12.8665 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1325.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No