Information card for entry 2235133

Structure parameters

• Chemical name: (<i>Z</i>)-1-[4-Fluoro-2-(pyrrolidin-1-yl)phenyl]-3-phenyl- 2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
• Formula: C21 H19 F N4 O
• Calculated formula: C21 H19 F N4 O
• SMILES: Fc1cc(c(cc1)C(=O)C(=C\c1ccccc1)\n1ncnc1)N1CCCC1
• Title of publication: (<i>Z</i>)-1-[4-Fluoro-2-(pyrrolidin-1-yl)phenyl]-3-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
• Authors of publication: Wen, Qin-Mei; Yin, Ben-Tao; Yan, Cong-Yan; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1642
• a: 11.217 ± 0.002 Å
• b: 10.067 ± 0.002 Å
• c: 15.793 ± 0.003 Å
• α: 90°
• β: 94.47 ± 0.03°
• γ: 90°
• Cell volume: 1777.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes