Information card for entry 8101802

Structure parameters

• Chemical name: O-ethyl N-(m-tolyl)thiocarbamate
• Formula: C10 H13 N O S
• Calculated formula: C10 H13 N O S
• SMILES: S=C(OCC)Nc1cc(ccc1)C
• Title of publication: Crystal structure of o-ethyl N-(m-tolyl)thiocarbamate, SC(OC~2~H~5~) NH(C~6~H~4~CH~3~)
• Authors of publication: P. Tadbuppa; E. R. T. Tiekink
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 395 - 396
• a: 17.975 ± 0.002 Å
• b: 7.2265 ± 0.0009 Å
• c: 17.343 ± 0.002 Å
• α: 90°
• β: 110.687 ± 0.003°
• γ: 90°
• Cell volume: 2107.5 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No