Information card for entry 7153496

Structure parameters

• Formula: C20 H29 N O2 S
• Calculated formula: C20 H29 N O2 S
• SMILES: S(=O)(=O)([C@H]1CN2CCCC[C@@]3(CCC[C@H]1[C@H]23)CC)c1ccccc1.S(=O)(=O)([C@@H]1CN2CCCC[C@]3(CCC[C@@H]1[C@@H]23)CC)c1ccccc1
• Title of publication: Synthesis of the core ring system of the stemona alkaloids by cascade condensation, cyclization, intramolecular cycloaddition.
• Authors of publication: Burrell, Adam J. M.; Watson, Luke; Martin, Nathaniel G.; Oram, Niall; Coldham, Iain
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4530 - 4532
• a: 13.1393 ± 0.0007 Å
• b: 7.7782 ± 0.0004 Å
• c: 17.9896 ± 0.0009 Å
• α: 90°
• β: 102.927 ± 0.003°
• γ: 90°
• Cell volume: 1791.94 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No