Information card for entry 2234880

Structure parameters

• Chemical name: 7-Diethylamino-2-propylsulfanyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>- thiochromen-4-one
• Formula: C18 H22 N4 O S2
• Calculated formula: C18 H22 N4 O S2
• SMILES: O=c1c2ccc(cc2sc(SCCC)c1n1ncnc1)N(CC)CC
• Title of publication: 7-Diethylamino-2-propylsulfanyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-4-one
• Authors of publication: Li, Chen; Yu, Guang Yan; Tian, Xin; Li, Song; Xiao, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1435
• a: 21.937 ± 0.004 Å
• b: 9.817 ± 0.002 Å
• c: 19.059 ± 0.004 Å
• α: 90°
• β: 109.85 ± 0.03°
• γ: 90°
• Cell volume: 3860.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes