Information card for entry 7216899

Structure parameters

• Formula: C18 H20 O5
• Calculated formula: C18 H20 O5
• SMILES: O1C(=O)[C@@H]([C@@H]2[C@H]3[C@]4(C(=O)C(=C[C@]5(O)[C@H]4CC(=O)[C@]35C[C@H]12)C)C)C
• Title of publication: Synthetic studies toward the kempane diterpenes. Diels–Alder additions to bicyclic dienes
• Authors of publication: Liu, Chunjian; Bao, Guanglin; Burnell, D. Jean
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 2644
• a: 9.055 ± 0.003 Å
• b: 9.055 ± 0.003 Å
• c: 18.635 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1527.9 ± 0.9 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 3
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections: 1.285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No