Information card for entry 4029850

Structure parameters

• Formula: C25 H32 O4
• Calculated formula: C25 H32 O4
• SMILES: C1C[C@@H]([C@H]([C@@H]2CC(=O)[C@@]3([C@H]([C@@]12C)CC(=O)C[C@H]3C)C=O)C)OCc1ccccc1
• Title of publication: Anionic polycyclization entry to tricycles related to quassinoids and terpenoids: a stereocontrolled total synthesis of (+)-cassaine.
• Authors of publication: Ravindar, Kontham; Caron, Pierre-Yves; Deslongchamps, Pierre
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 7979 - 7999
• a: 10.1431 ± 0.001 Å
• b: 10.1431 ± 0.001 Å
• c: 17.8259 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1588.3 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No