Information card for entry 4022305

Structure parameters

• Formula: C20 H23 N O4 S
• Calculated formula: C20 H23 N O4 S
• SMILES: C1(=S)C2=CCCC[C@@]2([C@H]2c3cc(c(cc3CCN12)OC)OC)C(=O)OC.C1(=S)C2=CCCC[C@]2([C@@H]2c3cc(c(cc3CCN12)OC)OC)C(=O)OC
• 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: 17.389 ± 0.0004 Å
• b: 10.3106 ± 0.0002 Å
• c: 10.3897 ± 0.0002 Å
• α: 90°
• β: 98.172 ± 0.001°
• γ: 90°
• Cell volume: 1843.86 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No