Information card for entry 4121663

Structure parameters

• Formula: C27 H48 O2 Si2
• Calculated formula: C27 H48 O2 Si2
• SMILES: [Si](O[C@]1(C#C)[C@@H](C[C@H]2C([C@H]2[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=C=C)C)(C)C)C)(C)(C)C
• Title of publication: Development of a Concise Synthesis of (+)-Ingenol.
• Authors of publication: McKerrall, Steven J.; Jørgensen, Lars; Kuttruff, Christian A.; Ungeheuer, Felix; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 15
• Pages of publication: 5799
• a: 14.3507 ± 0.0003 Å
• b: 14.4432 ± 0.0003 Å
• c: 14.5134 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3008.19 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.033
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No