Information card for entry 4036614

Structure parameters

• Formula: C28 H40 O4
• Calculated formula: C28 H40 O4
• SMILES: O1[C@@H]2[C@H]3CC(C[C@H]3[C@@]3(CC(=O)[C@@H]3[C@H]2[C@]23C(=O)C[C@]2([C@@H]2CC(C[C@@H]2[C@@H](O)[C@H]13)(C)C)C)C)(C)C
• Title of publication: Chemoenzymatic Total Syntheses of the Enantiomers of the Protoilludanes 8-Deoxydihydrotsugicoline and Radudiol.
• Authors of publication: Chang, Ee Ling; Bolte, Benoit; Lan, Ping; Willis, Anthony C.; Banwell, Martin G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 2078 - 2086
• a: 6.5903 ± 0.0001 Å
• b: 27.7886 ± 0.0004 Å
• c: 13.8017 ± 0.0002 Å
• α: 90°
• β: 101.747 ± 0.0015°
• γ: 90°
• Cell volume: 2474.64 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No