Information card for entry 2238592

Structure parameters

• Chemical name: (7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate
• Formula: C15 H16 Cl N O2 S2
• Calculated formula: C15 H16 Cl N O2 S2
• SMILES: CCN(C(=S)SCc1cc(=O)oc2c1ccc(c2)Cl)CC
• Title of publication: (7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate
• Authors of publication: Meenakshi, T. G.; Shylajakumari, J.; Devarajegowda, H. C.; Kumar, K. Mahesh; Kotresh, O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1431 - o1432
• a: 7.7005 ± 0.0002 Å
• b: 23.3452 ± 0.0008 Å
• c: 9.7016 ± 0.0003 Å
• α: 90°
• β: 110.349 ± 0.002°
• γ: 90°
• Cell volume: 1635.21 ± 0.09 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: 0.0477
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes