Information card for entry 4036850

Structure parameters

• Chemical name: (5R*,6S*)-5-fluoro-6-((S*)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3- dimethyldihydropyrimidine-2,4(1H,3H)-dione
• Formula: C16 H19 F N2 O3
• Calculated formula: C16 H19 F N2 O3
• SMILES: N1(C)C(=O)N(C)C(=O)[C@@H](F)[C@H]1[C@@]1(O)CCCc2ccccc12.N1(C)C(=O)N(C)C(=O)[C@H](F)[C@@H]1[C@]1(O)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: 17.993 ± 0.002 Å
• b: 8.4777 ± 0.0009 Å
• c: 19.7049 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3005.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No