Information card for entry 2225415

Structure parameters

• Chemical name: Methyl 7-chloro-2-ethylsulfanyl-6-fluoro-4-oxo-4<i>H</i>-thiochromene-3-carboxylate
• Formula: C13 H10 Cl F O3 S2
• Calculated formula: C13 H10 Cl F O3 S2
• SMILES: Clc1cc2sc(SCC)c(c(=O)c2cc1F)C(=O)OC
• Title of publication: Methyl 7-chloro-2-ethylsulfanyl-6-fluoro-4-oxo-4<i>H</i>-thiochromene-3-carboxylate
• Authors of publication: Li, Yang; Xiao, Tao; Liu, Dong-liang; Yu, Guang-yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o694
• a: 7.674 ± 0.0015 Å
• b: 9.388 ± 0.0019 Å
• c: 10.368 ± 0.002 Å
• α: 85.18 ± 0.03°
• β: 80.93 ± 0.03°
• γ: 71.24 ± 0.03°
• Cell volume: 698 ± 0.3 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: 0.0657
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes