Information card for entry 1506047

Structure parameters

• Formula: C20 H32 O3 Si
• Calculated formula: C20 H32 O3 Si
• SMILES: [Si](O[C@@H]1CC[C@]2(O)CC[C@@H]3[C@@H]4[C@]12CC[C@@H]4CC3=O)(C(C)(C)C)(C)C.[Si](O[C@H]1CC[C@@]2(O)CC[C@H]3[C@H]4[C@@]12CC[C@H]4CC3=O)(C(C)(C)C)(C)C
• Title of publication: A Pauson-Khand and ring-expansion approach to the aquariane ring system.
• Authors of publication: Thornton, Paul D.; Burnell, D. Jean
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3195 - 3198
• a: 10.2128 ± 0.001 Å
• b: 14.5819 ± 0.0014 Å
• c: 26.706 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3977.1 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No