Information card for entry 4036846

Structure parameters

• Chemical name: 6-(bis(4-fluorophenyl)(hydroxy)methyl)-1,3-dimethyldihydropyrimidine- 2,4(1H,3H)-dione
• Formula: C19 H18 F2 N2 O3
• Calculated formula: C19 H18 F2 N2 O3
• SMILES: C1(=O)N(C)C(=O)N(C)C(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)C1
• 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: 11.4069 ± 0.0014 Å
• b: 15.9194 ± 0.0016 Å
• c: 19.673 ± 0.002 Å
• α: 90°
• β: 94.737 ± 0.005°
• γ: 90°
• Cell volume: 3560.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1622
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No