Information card for entry 7109790

Structure parameters

• Formula: C29 H30 N2 O6 S2
• Calculated formula: C29 H30 N2 O6 S2
• SMILES: n1(cc(c2ccccc12)C[C@@H]([C@@H]1COC(=O)C[C@H]1S(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C.n1(cc(c2ccccc12)C[C@H]([C@H]1COC(=O)C[C@@H]1S(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Aziridine-based concise synthesis of (+/-)-alstonerine
• Authors of publication: Donald Craig; Frederick W. Goldberg; Richard W. Pett; Niels T. H. Tholen; Andrew J. P. White
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9275
• a: 7.95229 ± 0.00013 Å
• b: 16.6978 ± 0.0003 Å
• c: 20.281 ± 0.0004 Å
• α: 90°
• β: 90.4896 ± 0.0017°
• γ: 90°
• Cell volume: 2692.93 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No