Information card for entry 4036410

Structure parameters

• Formula: C22 H36 O3
• Calculated formula: C22 H36 O3
• SMILES: O=C1CC[C@@H]2CC[C@H]3[C@@]4(CC[C@H](O[C@H]4CC[C@@]3([C@@]12C)C)C(O)(C)C)C
• Title of publication: Asymmetric Total Synthesis of the Indole Diterpene Alkaloid Paspaline.
• Authors of publication: Sharpe, Robert J.; Johnson, Jeffrey S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9740 - 9766
• a: 8.1042 ± 0.0004 Å
• b: 11.0238 ± 0.0005 Å
• c: 21.4504 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916.36 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No