Information card for entry 2240842

Structure parameters

• Chemical name: (6-Bromo-2-oxo-2<i>H</i>-chromen-4-yl)methyl morpholine-4-carbodithioate
• Formula: C15 H14 Br N O3 S2
• Calculated formula: C15 H14 Br N O3 S2
• SMILES: Brc1cc2c(oc(=O)cc2CSC(=S)N2CCOCC2)cc1
• Title of publication: Crystal structure of (6-bromo-2-oxo-2<i>H</i>-chromen-4-yl)methyl morpholine-4-carbodithioate
• Authors of publication: Kumar, K. Mahesh; Roopashree, K. R.; Vinduvahini, M.; Kotresh, O.; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o489 - o490
• a: 7.05 ± 0.0003 Å
• b: 7.6049 ± 0.0003 Å
• c: 15.1376 ± 0.0007 Å
• α: 78.782 ± 0.002°
• β: 88.549 ± 0.002°
• γ: 78.515 ± 0.002°
• Cell volume: 780.07 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes