Information card for entry 2209935

Structure parameters

• Chemical name: 6-(2-Hydroxybenzoyl)-2-(4-methylphenyl)-5-methyl-7- phenylpyrazolo[1,5-a]pyrimidine
• Formula: C27 H21 N3 O2
• Calculated formula: C27 H21 N3 O2
• SMILES: n1c(c2ccc(C)cc2)cc2nc(C)c(C(=O)c3c(O)cccc3)c(c3ccccc3)n12
• Title of publication: 6-(2-Hydroxybenzoyl)-2-(4-methylphenyl)-5-methyl-7-phenylpyrazolo[1,5-<i>a</i>]pyrimidine: complex sheets built from C—H···N and C—H···O hydrogen bonds
• Authors of publication: Portilla, Jaime; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3195 - o3197
• a: 38.7649 ± 0.0011 Å
• b: 6.7864 ± 0.0002 Å
• c: 16.7002 ± 0.0005 Å
• α: 90°
• β: 108.599 ± 0.002°
• γ: 90°
• Cell volume: 4163.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes