Information card for entry 2022511

Structure parameters

• Chemical name: 2-(4-Methoxyphenyl)-7-phenylpyrazolo[1,5-<i>c</i>]pyrimidine
• Formula: C19 H15 N3 O
• Calculated formula: C19 H15 N3 O
• SMILES: O(c1ccc(c2nn3c(c2)ccnc3c2ccccc2)cc1)C
• Title of publication: Crystal structure and self-assembly on graphite of a pyrazolo[1,5-<i>c</i>]pyrimidine derivative
• Authors of publication: Trivedi, Laxmikant; Gupta, Kratika; Mishra, Vipin; Gopakumar, Thiruvancheril G.; Gupta, Atul; Vasudev, Prema G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 757 - 763
• a: 5.7626 ± 0.0004 Å
• b: 36.693 ± 0.002 Å
• c: 14.3279 ± 0.001 Å
• α: 90°
• β: 90.07 ± 0.01°
• γ: 90°
• Cell volume: 3029.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1146
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes