Information card for entry 2017548

Structure parameters

• Chemical name: <i>O</i>,<i>S</i>-diethyl (4-methylbenzoyl)imidothiocarbonate
• Formula: C13 H17 N O2 S
• Calculated formula: C13 H17 N O2 S
• SMILES: C(=O)(/N=C(\SCC)OCC)c1ccc(cc1)C
• Title of publication: Hydrogen-bonding patterns in two aroylthiocarbamates and two aroylimidothiocarbonates
• Authors of publication: Insuasty, Henry; Castro, Edison; Sánchez, Edison; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o141 - o146
• a: 7.247 ± 0.0016 Å
• b: 8.887 ± 0.0007 Å
• c: 10.737 ± 0.001 Å
• α: 100.691 ± 0.007°
• β: 99.984 ± 0.013°
• γ: 107.307 ± 0.011°
• Cell volume: 629.19 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes