Information card for entry 4033848

Structure parameters

• Formula: C27 H28 N4 O4
• Calculated formula: C27 H28 N4 O4
• SMILES: O=N(=O)c1ccc([C@H]2c3c(cn(c3N[C@H]([C@@H]2C(=O)OCC)c2ccccc2)C(C)(C)C)C#N)cc1.O=N(=O)c1ccc([C@@H]2c3c(cn(c3N[C@@H]([C@H]2C(=O)OCC)c2ccccc2)C(C)(C)C)C#N)cc1
• Title of publication: Influence of Non-Covalent Interactions in the <i>Exo</i>- and Regioselectivity of Aza-Diels-Alder Reactions: Experimental and DFT Calculations.
• Authors of publication: Gallardo-Fuentes, Sebastián; Lezana, Nicolás; Lühr, Susan; Galdámez, Antonio; Vilches-Herrera, Marcelo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10825 - 10831
• a: 10.0551 ± 0.0018 Å
• b: 10.1464 ± 0.0018 Å
• c: 14.205 ± 0.002 Å
• α: 69.217 ± 0.007°
• β: 78.249 ± 0.007°
• γ: 68.834 ± 0.007°
• Cell volume: 1258.8 ± 0.4 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: 0.0843
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No