Information card for entry 4036837

Structure parameters

• Chemical name: (5R*,6S*)-6-(3,4-dihydronaphthalen-1-yl)-5-fluoro-1,3- dimethyldihydropyrimidine-2,4(1H,3H)-dione
• Formula: C16 H17 F N2 O2
• Calculated formula: C16 H17 F N2 O2
• SMILES: N1(C)C(=O)N(C)C(=O)[C@H](F)[C@@H]1C1=CCCc2ccccc12.N1(C)C(=O)N(C)C(=O)[C@@H](F)[C@H]1C1=CCCc2ccccc12
• Title of publication: Electroreductive Intermolecular Coupling of Uracils with Aromatic Ketones: Synthesis of 6-Substituted and cis-5,6-Disubstituted 5,6-Dihydro-1,3-dimethyluracils and Their Transformation to 6-Substituted 1,3-Dimethyluracils, trans-5,6-Disubstituted 5,6-Dihydro-1,3-dimethyluracils, and 4,5,5-Trisubstituted 3-Methyloxazolizin-2-ones.
• Authors of publication: Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 5101 - 5119
• a: 10.726 ± 0.003 Å
• b: 10.742 ± 0.004 Å
• c: 15.068 ± 0.006 Å
• α: 87.493 ± 0.013°
• β: 69.693 ± 0.015°
• γ: 65.249 ± 0.011°
• Cell volume: 1468.1 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1551
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No