Information card for entry 7225587

Structure parameters

• Chemical name: cis-5-fluoro-6-methoxy-1,3,6-trimethyl-5,6-dihydrouracil
• Formula: C8 H13 F N2 O3
• Calculated formula: C8 H13 F N2 O3
• SMILES: F[C@@H]1C(=O)N(C(=O)N([C@@]1(OC)C)C)C.F[C@H]1C(=O)N(C(=O)N([C@]1(OC)C)C)C
• Title of publication: Promotional effect of ionic liquids in electrophilic fluorination of methylated uracils
• Authors of publication: Borodkin, Gennady Ivanovich; Elanov, Innokenty Romanovich; Gatilov, Yuri V.; Shubin, Vyacheslav
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.8529 ± 0.0002 Å
• b: 8.0661 ± 0.0003 Å
• c: 15.1957 ± 0.0006 Å
• α: 90°
• β: 102.589 ± 0.001°
• γ: 90°
• Cell volume: 939.39 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No