Information card for entry 4036620

Structure parameters

• Formula: C19 H28 O3 S2
• Calculated formula: C19 H28 O3 S2
• SMILES: S=C(SC)O[C@H]1C(C)(C)C[C@H]2[C@@H]1[C@@]1([C@H]3OC(O[C@H]3[C@H]2C=C1)(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: 6.2794 ± 0.0001 Å
• b: 13.2695 ± 0.0001 Å
• c: 23.5284 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1960.49 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for all reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No