Information card for entry 1502467

Structure parameters

• Formula: C27 H22 N2 O5
• Calculated formula: C27 H22 N2 O5
• SMILES: N1([C@@H](c2ccc(N(=O)=O)cc2)[C@@H](C(=CC1=O)c1ccccc1)/C=C\C(=O)OC)c1ccccc1.N1([C@@H]([C@@H](/C=C\C(=O)OC)C(=CC1=O)c1ccccc1)c1ccc(N(=O)=O)cc1)c1ccccc1
• Title of publication: Catalytic intermolecular hetero-dehydro-Diels-Alder cycloadditions: regio- and diasteroselective synthesis of 5,6-dihydropyridin-2-ones.
• Authors of publication: Fernández-García, Jesús Manuel; Fernández-Rodríguez, Manuel Á; Aguilar, Enrique
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5172 - 5175
• a: 9.864 ± 0.0005 Å
• b: 13.424 ± 0.0009 Å
• c: 18.0592 ± 0.0009 Å
• α: 81.355 ± 0.005°
• β: 89.502 ± 0.004°
• γ: 79.46 ± 0.005°
• Cell volume: 2323.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No