Information card for entry 2240869

Structure parameters

• Chemical name: (2-Hydroxy-5-methylphenyl)(3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl)methanone
• Formula: C21 H17 N3 O2
• Calculated formula: C21 H17 N3 O2
• SMILES: c1(ccc(C)cc1C(=O)c1cnc2c(c1)c(C)nn2c1ccccc1)O
• Title of publication: Crystal structure of (2-hydroxy-5-methylphenyl)(3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl)methanone
• Authors of publication: Raja, Rajamani; Poomathi, Nataraj; Perumal, Paramasivam T.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o501 - o502
• a: 14.7164 ± 0.0007 Å
• b: 16.7306 ± 0.0009 Å
• c: 7.0733 ± 0.0003 Å
• α: 90°
• β: 94.857 ± 0.002°
• γ: 90°
• Cell volume: 1735.29 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes