Information card for entry 4111681

Structure parameters

• Formula: C16 H26 O3
• Calculated formula: C16 H26 O3
• SMILES: O=C1[C@@H]2[C@@H](CCC1)C=C[C@H]([C@H]2CC[C@H](O)CCO)C
• Title of publication: Remote Asymmetric Induction in an Intramolecular Ionic Diels-Alder Reaction: Application to the Total Synthesis of (+)-Dihydrocompactin
• Authors of publication: Tarek Sammakia; Deidre M. Johns; Ganghyeok Kim; Martin A. Berliner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 6504 - 6505
• a: 5.521 ± 0.003 Å
• b: 7.874 ± 0.004 Å
• c: 18.048 ± 0.008 Å
• α: 90°
• β: 96.83 ± 0.04°
• γ: 90°
• Cell volume: 779 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No