Information card for entry 4036847

Structure parameters

• Chemical name: (R*)-2-((S*)-5,5-bis(4-fluorophenyl)-3-methyl-2-oxooxazolidin-4-yl)-2- fluoro-N-methylacetamide
• Formula: C19 H17 F3 N2 O3
• Calculated formula: C19 H17 F3 N2 O3
• SMILES: O1C(=O)N(C)[C@H]([C@@H](F)C(=O)NC)C1(c1ccc(F)cc1)c1ccc(F)cc1.O1C(=O)N(C)[C@@H]([C@H](F)C(=O)NC)C1(c1ccc(F)cc1)c1ccc(F)cc1
• 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: 8.394 ± 0.003 Å
• b: 24.341 ± 0.007 Å
• c: 9.028 ± 0.003 Å
• α: 90°
• β: 84.55 ± 0.03°
• γ: 90°
• Cell volume: 1836.2 ± 1 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No