Information card for entry 4022304

Structure parameters

• Formula: C44 H58 N2 O10 S2
• Calculated formula: C44 H58 N2 O10 S2
• SMILES: S([C@]12C(=O)N3[C@@H]([C@@]2(CCCC1)C(=O)OC)c1cc(OC)c(OC)cc1CC3)CC.S([C@@]12C(=O)N3[C@H]([C@]2(CCCC1)C(=O)OC)c1cc(OC)c(OC)cc1CC3)CC
• Title of publication: A Short Diastereoselective Synthesis of the Putative Alkaloid Jamtine, Using a Tandem Pummerer/Mannich Cyclization Sequence
• Authors of publication: Albert Padwa; M. Diana Danca; Kenneth I. Hardcastle; Michael S. McClure
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 929 - 941
• a: 18.615 ± 0.002 Å
• b: 7.5693 ± 0.0008 Å
• c: 28.852 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4065.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No