Information card for entry 7216898

Structure parameters

• Formula: C20 H28 O3 S2
• Calculated formula: C20 H28 O3 S2
• SMILES: S1C(SCCC1)[C@]12C(=O)C[C@@H]3[C@@H](OC)C=C(C(=O)[C@@]3([C@@H]2CCC1)C)C.S1C(SCCC1)[C@@]12C(=O)C[C@H]3[C@H](OC)C=C(C(=O)[C@]3([C@H]2CCC1)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: 21.765 ± 0.007 Å
• b: 14.725 ± 0.006 Å
• c: 11.857 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3800 ± 3 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for all reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections: 6.141
• Goodness-of-fit parameter for all reflections included in the refinement: 6.93
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No