Information card for entry 7104335

Structure parameters

• Formula: C22 H33 N3 O3 S
• Calculated formula: C22 H33 N3 O3 S
• SMILES: N12[C@H](CC[C@@H]1CC[C@H]2CC(=O)CC)CC(=NNS(=O)(=O)c1ccc(cc1)C)CC.N12[C@@H](CC[C@H]1CC[C@@H]2CC(=O)CC)CC(=NNS(=O)(=O)c1ccc(cc1)C)CC
• Title of publication: Combining two-directional synthesis and tandem reactions: new access to 3,5-disubstituted pyrrolizidines and first total synthesis of alkaloid cis-223B.
• Authors of publication: Legeay, Jean-Chistophe; Lewis, William; Stockman, Robert A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 2207 - 2209
• a: 7.7854 ± 0.0006 Å
• b: 8.3741 ± 0.0007 Å
• c: 18.081 ± 0.0014 Å
• α: 83.933 ± 0.001°
• β: 78.657 ± 0.001°
• γ: 73.446 ± 0.001°
• Cell volume: 1106.33 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0998
• 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