Information card for entry 4121661

Structure parameters

• Formula: C33 H46 N2 O9 Si
• Calculated formula: C33 H46 N2 O9 Si
• SMILES: [Si](O[C@H]1[C@@H]2[C@@]3([C@](O)([C@H](OC(=O)c4cc(N(=O)=O)cc(N(=O)=O)c4)[C@H]1C)CC(=C3)C)C(=O)[C@@H](C[C@H]1C(C)([C@@H]21)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: 19.623 ± 0.003 Å
• b: 19.38 ± 0.002 Å
• c: 28.572 ± 0.004 Å
• α: 90°
• β: 91.685 ± 0.004°
• γ: 90°
• Cell volume: 10861 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No