Information card for entry 4116456

Structure parameters

• Formula: C17 H19 N O4
• Calculated formula: C17 H19 N O4
• SMILES: O1C(=O)C=C([C@@H]1[C@@H]1N(CCC1)C(=O)OCc1ccccc1)C.O1C(=O)C=C([C@H]1[C@H]1N(CCC1)C(=O)OCc1ccccc1)C
• Title of publication: Applications of Vinylogous Mannich Reactions. Concise Enantiospecific Total Syntheses of (+)-Croomine
• Authors of publication: Stephen F. Martin; Kenneth J. Barr; Dudley W. Smith; Scott K. Bur
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 6990 - 6997
• a: 18.009 ± 0.003 Å
• b: 5.917 ± 0.001 Å
• c: 29.989 ± 0.006 Å
• α: 90°
• β: 99.23 ± 0.01°
• γ: 90°
• Cell volume: 3154.2 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1777
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections: 0.1351
• Weighted residual factors for significantly intense reflections: 0.1009
• Goodness-of-fit parameter for all reflections: 1.002
• Goodness-of-fit parameter for significantly intense reflections: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No