Information card for entry 2223932

Structure parameters

• Chemical name: (<i>E</i>)-3-(9-Anthryl)-1-(4-chlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1- yl)prop-2-en-1-one
• Formula: C25 H16 Cl N3 O
• Calculated formula: C25 H16 Cl N3 O
• SMILES: c1(ccc(cc1)C(=O)C(=C\c1c2ccccc2cc2ccccc12)/n1cncn1)Cl
• Title of publication: (<i>E</i>)-3-(9-Anthryl)-1-(4-chlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
• Authors of publication: Wang, Guang-Zhou; Shi, Yuan; Wan, Kun; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2631
• a: 13.1464 ± 0.0011 Å
• b: 13.5485 ± 0.0012 Å
• c: 22.0974 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3935.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes