Information card for entry 2227146

Structure parameters

• Chemical name: Ethyl 2-{[7-fluoro-4-oxo-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>- thiochromen-2-yl]sulfanyl}acetate
• Formula: C15 H12 F N3 O3 S2
• Calculated formula: C15 H12 F N3 O3 S2
• SMILES: Fc1ccc2c(=O)c(n3ncnc3)c(SCC(=O)OCC)sc2c1
• Title of publication: Ethyl 2-{[7-fluoro-4-oxo-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-2-yl]sulfanyl}acetate
• Authors of publication: Li, Yang; Xiao, Tao; Yu, Guang-yan; Liu, Dong-liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2072
• a: 9.389 ± 0.0019 Å
• b: 8.243 ± 0.0016 Å
• c: 20.861 ± 0.004 Å
• α: 90°
• β: 100.72 ± 0.03°
• γ: 90°
• Cell volume: 1586.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1505
• 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