Information card for entry 4022302

Structure parameters

• Formula: C20 H25 N O4
• Calculated formula: C20 H25 N O4
• SMILES: [C@]12(CCCC=C1CN1CCc3cc(c(cc3[C@@H]21)OC)OC)C(=O)OC.[C@@]12(CCCC=C1CN1CCc3cc(c(cc3[C@H]21)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: 7.8267 ± 0.0002 Å
• b: 33.6881 ± 0.0007 Å
• c: 6.5923 ± 0.0001 Å
• α: 90°
• β: 100.119 ± 0.001°
• γ: 90°
• Cell volume: 1711.13 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No