Information card for entry 7216900

Structure parameters

• Formula: C18 H22 O5
• Calculated formula: C18 H22 O5
• SMILES: O1C(=O)[C@H]([C@@H]2[C@H]3[C@]4(C(=O)[C@@H](CC(=O)[C@@H]4CC(=O)[C@H]3C[C@H]12)C)C)C.O1C(=O)[C@@H]([C@H]2[C@@H]3[C@@]4(C(=O)[C@H](CC(=O)[C@H]4CC(=O)[C@@H]3C[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: 6.942 ± 0.007 Å
• b: 27.82 ± 0.01 Å
• c: 7.998 ± 0.004 Å
• α: 90°
• β: 94.95 ± 0.07°
• γ: 90°
• Cell volume: 1538.9 ± 1.8 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2044
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for all reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections: 2.292
• Goodness-of-fit parameter for all reflections included in the refinement: 3.21
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No