Information card for entry 7121485

Structure parameters

• Formula: C22 H16 N2 O
• Calculated formula: C22 H16 N2 O
• Title of publication: N-Heterocyclic carbene-catalyzed annulation of ynals with amidines: access to 1,2,6-trisubstituted pyrimidin-4-ones.
• Authors of publication: Xie, Yangxi; Wang, Jian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 36
• Pages of publication: 4597 - 4600
• a: 23.5316 ± 0.0006 Å
• b: 6.7006 ± 0.0001 Å
• c: 24.2907 ± 0.0006 Å
• α: 90°
• β: 115.166 ± 0.003°
• γ: 90°
• Cell volume: 3466.51 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1328
• 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