Information card for entry 2238488

Structure parameters

• Chemical name: 2-Oxo-2-(2-oxo-2<i>H</i>-chromen-3-yl)ethyl pyrrolidine-1-carbodithioate
• Formula: C16 H15 N O3 S2
• Calculated formula: C16 H15 N O3 S2
• SMILES: S=C(N1CCCC1)SCC(=O)c1cc2ccccc2oc1=O
• Title of publication: 2-Oxo-2-(2-oxo-2<i>H</i>-chromen-3-yl)ethyl pyrrolidine-1-carbodithioate
• Authors of publication: Kumar, K. Mahesh; Mahabhaleshwaraiah, N. M.; Kotresh, O.; Roopashree, K. R.; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1382
• a: 9.7158 ± 0.0002 Å
• b: 12.504 ± 0.0002 Å
• c: 13.5925 ± 0.0002 Å
• α: 106.415 ± 0.001°
• β: 100.882 ± 0.001°
• γ: 94.854 ± 0.001°
• Cell volume: 1538.74 ± 0.05 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: 0.048
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes