Information card for entry 8106514

Structure parameters

• Chemical name: <i>(E</i>)-3-Methyl-4-((3-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-1-\ phenyl-1<i>H</i>-pyrazol-4-yl)methylene)-1-phenyl-1<i>H</i>-pyrazol-\ 5(4<i>H</i>)-one
• Formula: C29 H23 N7 O
• Calculated formula: C29 H23 N7 O
• SMILES: c1(ccccc1)n1c(c(c2c(cn(c3ccccc3)n2)/C=C2\C(=O)N(c3ccccc3)N=C2C)nn1)C
• Title of publication: Crystal structure of (E)-3-methyl-4-((3-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazol-4-yl)methylene)-1-phenyl-1H-pyrazol-5(4H)-one, C29H23N7O
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alshammari, Mohammed B.; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 291 - 293
• a: 8.2785 ± 0.0012 Å
• b: 12.175 ± 0.0018 Å
• c: 13.8122 ± 0.0016 Å
• α: 114.401 ± 0.013°
• β: 103.083 ± 0.011°
• γ: 93.384 ± 0.012°
• Cell volume: 1216.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1661
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No