Information card for entry 4113269

Structure parameters

• Formula: C29 H36 O6 S
• Calculated formula: C29 H36 O6 S
• SMILES: S(=O)(=O)(CC1=C[C@@H]2C(=O)[C@]3([C@@H](C[C@@H]4[C@H]2C4(C)C)C)[C@]2(OC(O[C@H]2C(=C3)C)(C)C)[C@@H]1O)c1ccccc1
• Title of publication: Total Synthesis of Ingenol
• Authors of publication: Andrew Nickel; Toru Maruyama; Haifeng Tang; Prescott D. Murphy; Blake Greene; Naeem Yusuff; John L. Wood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16300 - 16301
• a: 11.738 ± 0.002 Å
• b: 7.3775 ± 0.0015 Å
• c: 15.207 ± 0.003 Å
• α: 90°
• β: 100.55 ± 0.03°
• γ: 90°
• Cell volume: 1294.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1404
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No