Information card for entry 7231954

Structure parameters

• Formula: C22 H20 N4 O2
• Calculated formula: C22 H20 N4 O2
• Title of publication: A one-pot catalyst/external oxidant/solvent-free cascade approach to pyrimidines via a 1,5-hydride transfer
• Authors of publication: Deb, Mohit L.; Borpatra, Paran J.; Baruah, Pranjal K.
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 1
• Pages of publication: 69
• a: 10.9372 ± 0.0007 Å
• b: 9.1286 ± 0.0005 Å
• c: 35.781 ± 0.002 Å
• α: 90°
• β: 95.129 ± 0.003°
• γ: 90°
• Cell volume: 3558.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1091
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No