Information card for entry 4022469

Structure parameters

• Common name: gs39
• Formula: C23 H28 N2 O4
• Calculated formula: C23 H28 N2 O4
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1[C@H](CC1=C2CCCN1C(=O)OC(C)(C)C)C)c1ccccc1.O=C1N(C(=O)[C@@H]2[C@H]1[C@@H](CC1=C2CCCN1C(=O)OC(C)(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: 30.149 ± 0.016 Å
• b: 7.157 ± 0.004 Å
• c: 23.908 ± 0.013 Å
• α: 90°
• β: 122.856 ± 0.009°
• γ: 90°
• Cell volume: 4334 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No