Information card for entry 1542487

Structure parameters

• Chemical name: (6-Bromo-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate
• Formula: C15 H16 Br N O2 S2
• Calculated formula: C15 H16 Br N O2 S2
• SMILES: Brc1cc2c(oc(=O)cc2CSC(=S)N(CC)CC)cc1
• Title of publication: (6-Bromo-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate
• Authors of publication: Vinduvahini, M.; Anitha, B. R.; Kumar, K. Mahesh; Kotresh, O.; Devarajegowda, H. C.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x160015
• a: 7.8958 ± 0.0002 Å
• b: 8.0536 ± 0.0002 Å
• c: 25.2735 ± 0.0008 Å
• α: 90°
• β: 97.909 ± 0.002°
• γ: 90°
• Cell volume: 1591.84 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes