Information card for entry 4121664

Structure parameters

• Formula: C35 H45 Br O8
• Calculated formula: C35 H45 Br O8
• SMILES: Brc1ccc(C(=O)O[C@H]2[C@H]3[C@@H]4C(C)([C@@H]4C[C@H]([C@@]4(C3=O)[C@@]3(OC(=O)O[C@@H]3[C@H]2C)[C@@H](OC(=O)C)C(=C4)C)C)C)cc1.CCCCC
• 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: 13.9788 ± 0.0005 Å
• b: 13.9788 ± 0.0005 Å
• c: 14.9179 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2524.52 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No