Information card for entry 1553942

Structure parameters

• Formula: C28 H21 N5 O
• Calculated formula: C28 H21 N5 O
• SMILES: c1(ccccc1)C(=O)c1c2c(C)nn(c2nc2c1c(C)nn2c1ccccc1)c1ccccc1
• Title of publication: Selective access to dipyrazolo-fused pyridines via formal [3 + 2 + 1] heteroannulation of methyl ketones with pyrazol-5-amines
• Authors of publication: Gao, Qinghe; He, Shuang; Wu, Xia; Zhang, Jingjing; Bai, Suping; Wu, Yandong; Wu, Anxin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 765
• a: 7.483 ± 0.002 Å
• b: 12.28 ± 0.004 Å
• c: 13.156 ± 0.004 Å
• α: 73.055 ± 0.004°
• β: 75.131 ± 0.005°
• γ: 76.779 ± 0.005°
• Cell volume: 1102.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No