Information card for entry 4115267

Structure parameters

• Formula: C33 H43 N O7 S
• Calculated formula: C33 H43 N O7 S
• SMILES: N(c1c([C@@]2([C@@H](Sc3ccc(C)cc3)OC(=O)C2)CCC(=O)CCC)cccc1)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Title of publication: Total Synthesis of (+)-Aspidospermidine: A New Strategy for the Enantiospecific Synthesis of Aspidosperma Alkaloids
• Authors of publication: Joseph P. Marino; Maria B. Rubio; Ganfeng Cao; Alfonso de Dios
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13398 - 13399
• a: 10.13 ± 0.002 Å
• b: 15.444 ± 0.003 Å
• c: 11.761 ± 0.003 Å
• α: 90°
• β: 114.03 ± 0.004°
• γ: 90°
• Cell volume: 1680.5 ± 0.6 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No