Information card for entry 4036409

Structure parameters

• Formula: C18 H30 O3
• Calculated formula: C18 H30 O3
• SMILES: OC(C)(C)[C@H]1O[C@H]2CC[C@]3(C(=O)CCC[C@H]3[C@@]2(CC1)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: 6.2753 ± 0.0002 Å
• b: 14.5021 ± 0.0004 Å
• c: 36.3418 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3307.29 ± 0.17 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: 0.074
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No