Information card for entry 4112235

Structure parameters

• Formula: C20 H28 O6
• Calculated formula: C20 H28 O5
• SMILES: [C@]12([C@@H]3[C@H]4C[C@@]56[C@H](CC[C@]5([C@@H]([C@@H]3[C@H](C[C@@H]1O2)C(C)C)O4)O6)OC(=O)C)C
• Title of publication: Toward a General Route to the Eunicellin Diterpenes: The Asymmetric Total Synthesis of Deacetoxyalcyonin Acetate
• Authors of publication: Gary A. Molander; David J. St. Jean; Julia Haas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1642 - 1643
• a: 13.906 ± 0.009 Å
• b: 5.635 ± 0.003 Å
• c: 14.432 ± 0.009 Å
• α: 90.22 ± 0.03°
• β: 104.7 ± 0.019°
• γ: 90.45 ± 0.03°
• Cell volume: 1093.8 ± 1.1 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1471
• Residual factor for significantly intense reflections: 0.1252
• Weighted residual factors for significantly intense reflections: 0.3121
• Weighted residual factors for all reflections included in the refinement: 0.3409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.322
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No