Information card for entry 4022468

Structure parameters

• Formula: C23 H28 N2 O4
• Calculated formula: C23 H28 N2 O4
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1CC=C1N(CCCC[C@H]21)C(=O)OC(C)(C)C)c1ccccc1.O=C1N(C(=O)[C@@H]2[C@H]1CC=C1N(CCCC[C@@H]21)C(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Exo-Selective Diels-Alder Reactions of Vinylazepines. Origin of Divergent Stereoselectivity in Diels-Alder Reactions of Vinylazepines, Vinylpiperideines, and Vinylcycloalkenes
• Authors of publication: Brant Boren; Jennifer S. Hirschi; Joseph H. Reibenspies; Matthew D. Tallant; Daniel A. Singleton; Gary A. Sulikowski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 8991 - 8995
• a: 11.0839 ± 0.0017 Å
• b: 6.428 ± 0.001 Å
• c: 29.59 ± 0.005 Å
• α: 90°
• β: 90.779 ± 0.003°
• γ: 90°
• Cell volume: 2108 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1281
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No