Information card for entry 2017546

Structure parameters

• Chemical name: <i>O</i>-ethyl benzoylthiocarbamate
• Formula: C10 H11 N O2 S
• Calculated formula: C10 H11 N O2 S
• SMILES: C(=O)(NC(=S)OCC)c1ccccc1
• 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: 9.9418 ± 0.0008 Å
• b: 9.3619 ± 0.0005 Å
• c: 10.9337 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1017.64 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes