Information card for entry 4036843

Structure parameters

• Chemical name: (5R*,6S*)-6-(hydroxydiphenylmethyl)-1,3,5-trimethyldihydropyrimidine-2,4(1H,3H)-dione
• Formula: C20 H22 N2 O3
• Calculated formula: C20 H22 N2 O3
• SMILES: N1(C)C(=O)N(C)C(=O)[C@@H](C)[C@@H]1C(O)(c1ccccc1)c1ccccc1.N1(C)C(=O)N(C)C(=O)[C@H](C)[C@H]1C(O)(c1ccccc1)c1ccccc1
• 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: 8.26 ± 0.004 Å
• b: 18.897 ± 0.006 Å
• c: 12.043 ± 0.005 Å
• α: 90°
• β: 95.106 ± 0.016°
• γ: 90°
• Cell volume: 1872.3 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No