Information card for entry 4121660

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@@](O)([C@@]3(C(=O)CC(=C3)C)[C@H](OC(=O)c3cc(N(=O)=O)cc(N(=O)=O)c3)[C@H]1C)[C@@H](C[C@H]1C([C@@H]21)(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: 6.4228 ± 0.0003 Å
• b: 18.912 ± 0.0008 Å
• c: 27.416 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3330.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No