Information card for entry 4025559

Structure parameters

• Formula: C19 H25 N3 O4 S
• Calculated formula: C19 H25 N3 O4 S
• SMILES: S(=O)(=O)([C@]1([C@@H](C[C@H](CC1=O)C)CC(=O)C)CCCN=N#N)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: 11.2466 ± 0.0008 Å
• b: 11.9082 ± 0.0009 Å
• c: 14.2975 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1914.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No