Information card for entry 1545017

Structure parameters

• Chemical name: (6-Fluoro-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate
• Formula: C15 H16 F N O2 S2
• Calculated formula: C15 H16 F N O2 S2
• SMILES: S(Cc1c2c(oc(=O)c1)ccc(F)c2)C(=S)N(CC)CC
• Title of publication: (6-Fluoro-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate
• Authors of publication: El-Khatatneh, Nasseem; Chandra; Rajesh, B. M.; Kumar, Shamantha; Doreswamy, B. H.; Mahendra, M.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: x162069
• a: 7.1284 ± 0.0002 Å
• b: 12.2818 ± 0.0003 Å
• c: 18.3709 ± 0.0005 Å
• α: 75.625 ± 0.002°
• β: 88.538 ± 0.002°
• γ: 86.553 ± 0.002°
• Cell volume: 1555.1 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes