Information card for entry 4129423

Structure parameters

• Formula: C28 H39 N O2
• Calculated formula: C28 H39 N O2
• SMILES: O1[C@H]2CC[C@@]3([C@]4(c5[nH]c6ccccc6c5C[C@@H]4CC[C@H]3[C@@]2(CC[C@H]1C(O)(C)C)C)C)C
• Title of publication: A global and local desymmetrization approach to the synthesis of steroidal alkaloids: stereocontrolled total synthesis of paspaline.
• Authors of publication: Sharpe, Robert J.; Johnson, Jeffrey S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 15
• Pages of publication: 4968 - 4971
• a: 10.6682 ± 0.0004 Å
• b: 18.2369 ± 0.0007 Å
• c: 24.0876 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4686.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No