Information card for entry 4036411

Structure parameters

• Formula: C19 H28 O5
• Calculated formula: C19 H28 O5
• SMILES: [C@H]1(O[C@@H]2CC[C@@]3(C(=O)CCC[C@@]3([C@]2(CC1)C(=O)OC)O)C)C(=C)C.[C@@H]1(O[C@H]2CC[C@]3(C(=O)CCC[C@]3([C@@]2(CC1)C(=O)OC)O)C)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: 39.6144 ± 0.0015 Å
• b: 6.5116 ± 0.0002 Å
• c: 13.7635 ± 0.0005 Å
• α: 90°
• β: 95.754 ± 0.002°
• γ: 90°
• Cell volume: 3532.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No