Information card for entry 4116460

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: 11.82 ± 0.001 Å
• b: 7.5952 ± 0.0007 Å
• c: 36.186 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3248.6 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.1107
• Weighted residual factors for significantly intense reflections: 0.0885
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No