Information card for entry 2214893

Structure parameters

• Common name: pyrimidine derivative
• Chemical name: 1-(5-Bromopyrimidin-2-yl)-3-phenyl-1H-pyrazole-4-carbaldehyde
• Formula: C14 H9 Br N4 O
• Calculated formula: C14 H9 Br N4 O
• SMILES: Brc1cnc(n2nc(c(c2)C=O)c2ccccc2)nc1
• Title of publication: 1-(5-Bromopyrimidin-2-yl)-3-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: A. Thiruvalluvar; M. Subramanyam; Balakrishna Kalluraya; B. Lingappa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3362 - o3362
• a: 15.159 ± 0.0003 Å
• b: 6.4761 ± 0.0002 Å
• c: 13.1979 ± 0.0003 Å
• α: 90°
• β: 90.584 ± 0.002°
• γ: 90°
• Cell volume: 1295.59 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2257
• Weighted residual factors for all reflections included in the refinement: 0.2384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes