Information card for entry 2239051

Structure parameters

• Chemical name: Ethyl (4-{[(diethylcarbamothioyl)sulfanyl]methyl}-2-oxo-2<i>H</i>-chromen-7-yl)carbamate
• Formula: C18 H22 N2 O4 S2
• Calculated formula: C18 H22 N2 O4 S2
• SMILES: CCOC(=O)Nc1ccc2c(c1)oc(=O)cc2CSC(=S)N(CC)CC
• Title of publication: Ethyl (4-{[(diethylcarbamothioyl)sulfanyl]methyl}-2-oxo-2<i>H</i>-chromen-7-yl)carbamate
• Authors of publication: Roopashree, K. R.; Kumar, K. Mahesh; Anitha, B. R.; Ravi, A. J.; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o219 - o220
• a: 8.0573 ± 0.0003 Å
• b: 9.0358 ± 0.0004 Å
• c: 14.24 ± 0.0006 Å
• α: 74.137 ± 0.003°
• β: 87.831 ± 0.003°
• γ: 73.32 ± 0.002°
• Cell volume: 954.36 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes