Information card for entry 4116457

Structure parameters

• Formula: C16 H17 N O3
• Calculated formula: C16 H17 N O3
• SMILES: O1C(=O)C=C([C@H]1[C@H]1N(C(=O)CC1)Cc1ccccc1)C.O1C(=O)C=C([C@@H]1[C@@H]1N(C(=O)CC1)Cc1ccccc1)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: 14.448 ± 0.001 Å
• b: 8.3839 ± 0.0008 Å
• c: 12.563 ± 0.001 Å
• α: 90°
• β: 112.41 ± 0.01°
• γ: 90°
• Cell volume: 1406.8 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0868
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections: 0.1216
• Weighted residual factors for significantly intense reflections: 0.1048
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No