Information card for entry 2240549

Structure parameters

• Chemical name: (7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl <i>N</i>,<i>N</i>-dimethylcarbamodithioate
• Formula: C13 H12 Cl N O2 S2
• Calculated formula: C13 H12 Cl N O2 S2
• SMILES: Clc1ccc2c(oc(=O)cc2CSC(=S)N(C)C)c1
• Title of publication: Crystal structure of (7-chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl <i>N</i>,<i>N</i>-dimethylcarbamodithioate
• Authors of publication: Kavitha, H. D.; Vinduvahini, M.; Mahabhaleshwaraiah, N. M.; Kotresh, O.; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o263 - o264
• a: 9.7244 ± 0.0004 Å
• b: 7.1157 ± 0.0003 Å
• c: 20.0896 ± 0.0009 Å
• α: 90°
• β: 94.404 ± 0.003°
• γ: 90°
• Cell volume: 1386.01 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes