Information card for entry 7122630

Structure parameters

• Formula: C29 H28 N2 O3
• Calculated formula: C29 H28 N2 O3
• Title of publication: Carbon-nitrogen bond cleavage of pyridine with two molecular substituted allenoates: access to 2-arylpyrimidin-4(3H)-one.
• Authors of publication: Jin, Tao; Yuan, Hongdong; Su, Shikuan; Jia, Xueshun; Li, Chunju; Li, Jian; Fang, Jianhui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 100
• Pages of publication: 14128 - 14131
• a: 8.063 ± 0.017 Å
• b: 15.52 ± 0.03 Å
• c: 19.7 ± 0.04 Å
• α: 90°
• β: 99.82 ± 0.03°
• γ: 90°
• Cell volume: 2429 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No