Information card for entry 2241086

Structure parameters

• Chemical name: <i>O</i>-Ethyl <i>N</i>-(ethoxycarbonyl)thiocarbamate
• Formula: C6 H11 N O3 S
• Calculated formula: C6 H11 N O3 S
• SMILES: S=C(OCC)NC(=O)OCC
• Title of publication: Crystal structure of <i>O</i>-ethyl <i>N</i>-(ethoxycarbonyl)thiocarbamate
• Authors of publication: Henley, Matthew J.; Schrader, Alex M.; Young, Jr, Victor G.; Barany, George
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o782 - o783
• a: 4.1782 ± 0.0017 Å
• b: 9.236 ± 0.004 Å
• c: 11.82 ± 0.005 Å
• α: 98.19 ± 0.005°
• β: 98.571 ± 0.005°
• γ: 102.36 ± 0.005°
• Cell volume: 433.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes