Information card for entry 2238735

Structure parameters

• Chemical name: (6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate
• Formula: C17 H19 N O3 S2
• Calculated formula: C17 H19 N O3 S2
• SMILES: COc1ccc2c(c1)c(CSC(=S)N1CCCCC1)cc(=O)o2
• Title of publication: (6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate
• Authors of publication: Kumar, K. Mahesh; Vinduvahini, M.; Mahabhaleshwaraiah, N. M.; Kotresh, O.; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1683
• a: 6.9731 ± 0.0002 Å
• b: 10.231 ± 0.0003 Å
• c: 11.9955 ± 0.0003 Å
• α: 92.024 ± 0.001°
• β: 90.176 ± 0.001°
• γ: 106.497 ± 0.001°
• Cell volume: 819.96 ± 0.04 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: 0.0462
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No