Information card for entry 7153668

Structure parameters

• Formula: C15 H15 N3
• Calculated formula: C15 H15 N3
• SMILES: c1(ccccc1)c1c(c(C)n2c(cc(C)n2)n1)C
• 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: 25.257 ± 0.013 Å
• b: 7.226 ± 0.004 Å
• c: 14.807 ± 0.008 Å
• α: 90°
• β: 106.999 ± 0.006°
• γ: 90°
• Cell volume: 2584 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No