Information card for entry 7134528

Structure parameters

• Common name: 25030
• Chemical name: 4-methyl-3,5,6-triphenyl-2-(p-tolyl)-2,3-dihydropyrimidin-1-ium chloride
• Formula: C30.5 H28 Cl2 N2
• Calculated formula: C30.5 H28 Cl2 N2
• Title of publication: 1,2-Dihydropyrimidine synthesis via titanium-mediated multicomponent coupling of alkynes, nitriles, and aldehydes
• Authors of publication: Dunscomb, Rachel J.; Frye, Connor W.; Murray, Xavier; Tonks, Ian A.
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 48
• Pages of publication: 8695 - 8698
• a: 21.8221 ± 0.0012 Å
• b: 10.4425 ± 0.0005 Å
• c: 23.4492 ± 0.0012 Å
• α: 90°
• β: 95.989 ± 0.001°
• γ: 90°
• Cell volume: 5314.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No