Information card for entry 7160861

Structure parameters

• Chemical name: 5-(4-bromophenyl)-2-(tert-butyl)-6-fluoro-1-phenyl-1,4-dihydropyrimidine
• Formula: C40 H40 Br2 F2 N4
• Calculated formula: C40 H40 Br2 F2 N4
• Title of publication: Chemoselective Defluorinative Amination of (Trifluoromethyl)alkenes with Amidines: Synthesis of 6-Fluoro-1,4-dihydropyrimidines
• Authors of publication: Li, Han; Long, Xujing; Zhu, Chuanle
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 5.8689 ± 0.0004 Å
• b: 11.6621 ± 0.001 Å
• c: 12.8743 ± 0.001 Å
• α: 92.3 ± 0.006°
• β: 90.755 ± 0.006°
• γ: 93.448 ± 0.006°
• Cell volume: 878.75 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No