Information card for entry 7153669

Structure parameters

• Formula: C15 H15 N3
• Calculated formula: C15 H15 N3
• Title of publication: Highly facile and regio-selective synthesis of pyrazolo[1,5-a]pyrimidines via reactions of 1,2-allenic ketones with aminopyrazoles.
• Authors of publication: Zhang, Xinying; Song, Yunping; Gao, Lin; Guo, Xiaojie; Fan, Xuesen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 2099 - 2107
• a: 5.784 ± 0.003 Å
• b: 16.411 ± 0.009 Å
• c: 13.211 ± 0.007 Å
• α: 90°
• β: 92.703 ± 0.007°
• γ: 90°
• Cell volume: 1252.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No