Information card for entry 4121658

Structure parameters

• Chemical name: LEO-1312-035-F11-13
• Formula: C29 H52 O5 Si2
• Calculated formula: C29 H52 O5 Si2
• SMILES: [Si](O[C@]12[C@@H](C[C@@H]3[C@@H](C3(C)C)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)[C@]1(O)C[C@](O)(C=C21)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: 11.5311 ± 0.0003 Å
• b: 11.5311 ± 0.0003 Å
• c: 23.9069 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3178.81 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No