Information card for entry 4116135

Structure parameters

• Chemical name: (2R,4aS,12aR)-8-Allyloxy-2-(dimethyl-phenyl-silanyl)-4a-methyl-2,3,5,6,12,12a- hexahydro-1H,4aH-chrysene-4,11-dione
• Formula: C30 H34 O3 Si
• Calculated formula: C30 H34 O3 Si
• SMILES: [Si]([C@H]1C[C@H]2[C@](C(=O)C1)(C)C1=C(c3ccc(OCC=C)cc3CC1)C(=O)C2)(C)(C)c1ccccc1.[Si]([C@@H]1C[C@@H]2[C@@](C(=O)C1)(C)C1=C(c3ccc(OCC=C)cc3CC1)C(=O)C2)(C)(C)c1ccccc1
• Title of publication: Enantioselective Total Synthesis of Nicandrenones
• Authors of publication: Brian M. Stoltz; Taichi Kano; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 9044 - 9045
• a: 18.7297 ± 0.0006 Å
• b: 37.2711 ± 0.0001 Å
• c: 7.3366 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5121.5 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No