Information card for entry 4113270

Structure parameters

• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: O=C1[C@]23[C@@H](C[C@@H]4[C@H]([C@@H]1C=C([C@@H](O)[C@]2(O)[C@@H](O)C(=C3)C)C)C4(C)C)C
• 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: 6.8238 ± 0.0014 Å
• b: 8.4032 ± 0.0017 Å
• c: 15.301 ± 0.003 Å
• α: 90°
• β: 94.76 ± 0.03°
• γ: 90°
• Cell volume: 874.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No