Information card for entry 4028456

Structure parameters

• Formula: C38 H74 O5 Si3
• Calculated formula: C38 H74 O5 Si3
• SMILES: [Si](O[C@]12CC[C@@H]([C@]1([C@@H](O)C(=O)[C@@H]1[C@@H]2CC[C@H]2[C@@]1(CC[C@H](O[Si](C(C)(C)C)(C)C)C2)C)C)CO[Si](C(C)(C)C)(C)C)(CC)(CC)CC
• Title of publication: Studies Toward the Enantiospecific Total Synthesis of Rhodexin A
• Authors of publication: Michael E. Jung; Mikhail Guzaev
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7518 - 7526
• a: 7.067 ± 0.004 Å
• b: 20.412 ± 0.01 Å
• c: 14.737 ± 0.008 Å
• α: 90°
• β: 98.1 ± 0.005°
• γ: 90°
• Cell volume: 2104.6 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No