Information card for entry 4023919

Structure parameters

• Formula: C35 H51 N3 O5 S
• Calculated formula: C35 H51 N3 O5 S
• SMILES: [C@]12(CC(=N\NS(=O)(=O)c3ccc(cc3)C)/C[C@H](CCCCC)N2C(=O)c2ccccc2)[C@H]([C@@H](CCC1)OCOC)CCCC.[C@@]12(CC(=N\NS(=O)(=O)c3ccc(cc3)C)/C[C@@H](CCCCC)N2C(=O)c2ccccc2)[C@@H]([C@H](CCC1)OCOC)CCCC
• Title of publication: A Stereoselective Approach to the Azaspiro[5.5]undecane Ring System Using a Conjugate Addition/Dipolar Cycloaddition Cascade: Application to the Total Synthesis of (±)-2,7,8-epi-Perhydrohistrionicotoxin
• Authors of publication: Michael S. Wilson; Albert Padwa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9601 - 9609
• a: 20.3831 ± 0.0014 Å
• b: 14.5284 ± 0.0009 Å
• c: 23.2366 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6881.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No