Information card for entry 2228176

Structure parameters

• Chemical name: 2-Ethylsulfanyl-7-fluoro-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>- thiochromen-4-one
• Formula: C13 H10 F N3 O S2
• Calculated formula: C13 H10 F N3 O S2
• SMILES: CCSc1sc2cc(F)ccc2c(=O)c1n1cncn1
• Title of publication: 2-Ethylsulfanyl-7-fluoro-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-4-one
• Authors of publication: Xiao, Tao; Li, Yang; Liu, Dong-liang; Yu, Guang-yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2213
• a: 8.106 ± 0.0016 Å
• b: 11.288 ± 0.002 Å
• c: 15.163 ± 0.003 Å
• α: 83.12 ± 0.03°
• β: 83.15 ± 0.03°
• γ: 79.36 ± 0.03°
• Cell volume: 1347 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes