Information card for entry 2242907

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)-1-methyl-4-phenyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
• Formula: C19 H16 N4 O
• Calculated formula: C19 H16 N4 O
• SMILES: O(c1ccc(c2nn(c3ncnc(c23)c2ccccc2)C)cc1)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-(4-methoxyphenyl)-1-methyl-4-phenyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
• Authors of publication: El Hafi, Mohamed; Kansiz, Sevgi; Lahmidi, Sanae; Boulhaoua, Mohammed; Ramli, Youssef; Dege, Necmi; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 638 - 641
• a: 6.5227 ± 0.0003 Å
• b: 7.8979 ± 0.0004 Å
• c: 30.7774 ± 0.0015 Å
• α: 90°
• β: 95.389 ± 0.002°
• γ: 90°
• Cell volume: 1578.51 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0471
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes