Information card for entry 1548682

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]prop-2-en-1-one
• Formula: C18 H13 F2 N3 O
• Calculated formula: C18 H13 F2 N3 O
• SMILES: c1(ccc(cc1)n1c(C)c(C(=O)/C=C/c2ccc(cc2)F)nn1)F
• Title of publication: (<i>E</i>)-3-(4-Fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]prop-2-en-1-one
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x171841
• a: 8.1891 ± 0.0004 Å
• b: 14.1804 ± 0.0006 Å
• c: 14.505 ± 0.0006 Å
• α: 68.075 ± 0.004°
• β: 84.22 ± 0.004°
• γ: 74.627 ± 0.004°
• Cell volume: 1506.65 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes