Information card for entry 4116459

Structure parameters

• Formula: C18 H21 N O4
• Calculated formula: C18 H21 N O4
• SMILES: O1C(=O)C(=C[C@]1([C@H]1N(CCC1)C(=O)OCc1ccccc1)C)C.O1C(=O)C(=C[C@@]1([C@@H]1N(CCC1)C(=O)OCc1ccccc1)C)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: 12.162 ± 0.002 Å
• b: 6.282 ± 0.001 Å
• c: 21.198 ± 0.002 Å
• α: 90°
• β: 90.53 ± 0.01°
• γ: 90°
• Cell volume: 1619.5 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.1153
• Weighted residual factors for significantly intense reflections: 0.0958
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No