Information card for entry 2230961

Structure parameters

• Chemical name: 7-Fluoro-2-(prop-2-en-1-ylsulfanyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)- 4<i>H</i>-thiochromen-4-one
• Formula: C14 H10 F N3 O S2
• Calculated formula: C14 H10 F N3 O S2
• SMILES: s1c2cc(F)ccc2c(=O)c(n2ncnc2)c1SCC=C
• Title of publication: 7-Fluoro-2-(prop-2-en-1-ylsulfanyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-4-one
• Authors of publication: Liu, Dong-liang; Xiao, Tao; Li, Yang; Yu, Guang-yan; Li, Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1777
• a: 8.173 ± 0.0016 Å
• b: 11.646 ± 0.002 Å
• c: 15.124 ± 0.003 Å
• α: 82.43 ± 0.03°
• β: 83.98 ± 0.03°
• γ: 80.14 ± 0.03°
• Cell volume: 1400.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1756
• 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: Yes