Information card for entry 4033849

Structure parameters

• Formula: C21 H25 N3 O2
• Calculated formula: C21 H25 N3 O2
• SMILES: O(C(=O)[C@H]1c2c(cn(c2N[C@@H](C1)c1ccccc1)C(C)(C)C)C#N)CC.O(C(=O)[C@@H]1c2c(cn(c2N[C@H](C1)c1ccccc1)C(C)(C)C)C#N)CC
• 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: 10.1338 ± 0.0011 Å
• b: 10.2076 ± 0.001 Å
• c: 10.6911 ± 0.0012 Å
• α: 96.723 ± 0.005°
• β: 113.639 ± 0.005°
• γ: 93.417 ± 0.005°
• Cell volume: 999.22 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0643
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No