Information card for entry 4025561

Structure parameters

• Formula: C18 H23 N O3 S
• Calculated formula: C18 H23 N O3 S
• SMILES: S(=O)(=O)([C@H]1[C@]23NCCC[C@H]2[C@H](CC1)CC(=O)C3)c1ccccc1.S(=O)(=O)([C@@H]1[C@@]23NCCC[C@@H]2[C@@H](CC1)CC(=O)C3)c1ccccc1
• Title of publication: Development of an Enantioselective Route toward the Lycopodium Alkaloids: Total Synthesis of Lycopodine
• Authors of publication: Hua Yang; Rich G. Carter
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4929 - 4938
• a: 8.254 ± 0.003 Å
• b: 7.65 ± 0.003 Å
• c: 25.887 ± 0.009 Å
• α: 90°
• β: 98.059 ± 0.007°
• γ: 90°
• Cell volume: 1618.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No