Information card for entry 4026961

Structure parameters

• Formula: C16 H17 N3 O2
• Calculated formula: C16 H17 N3 O2
• SMILES: O=C1N(C(=O)C2C(NC=CC=2N1C)c1ccc(C)cc1)C
• Title of publication: Microwave-Promoted Catalyst- and Solvent-Free Aza-Diels-Alder Reaction of Aldimines with 6-[2-(Dimethylamino)vinyl]-1,3-dimethyluracil
• Authors of publication: Rupam Sarma; Manas M. Sarmah; Dipak Prajapati
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2018 - 2023
• a: 9.677 ± 0.004 Å
• b: 11.802 ± 0.004 Å
• c: 12.736 ± 0.005 Å
• α: 90°
• β: 101.324 ± 0.005°
• γ: 90°
• Cell volume: 1426.2 ± 0.9 ų
• Cell temperature: 293.1 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 significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 7.863
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No