Information card for entry 1506046

Structure parameters

• Formula: C20 H32 O3 Si
• Calculated formula: C20 H32 O3 Si
• SMILES: [Si](O[C@H]1[C@]2(CC[C@@H]3CC(=O)C=C23)[C@@](O)(CC1)C=C)(C)(C)C(C)(C)C.[Si](O[C@@H]1[C@@]2(CC[C@H]3CC(=O)C=C23)[C@](O)(CC1)C=C)(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: 8.0128 ± 0.0008 Å
• b: 17.9993 ± 0.0019 Å
• c: 14.4781 ± 0.0015 Å
• α: 90°
• β: 100.899 ± 0.002°
• γ: 90°
• Cell volume: 2050.4 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No