Information card for entry 7119798

Structure parameters

• Chemical name: N-ethyl-2,6-dimethoxybenzothioamide
• Formula: C11 H15 N O2 S
• Calculated formula: C11 H15 N O2 S
• SMILES: S=C(NCC)c1c(OC)cccc1OC
• Title of publication: A one-pot route to thioamides discovered by gas-phase studies: palladium-mediated CO2 extrusion followed by insertion of isothiocyanates.
• Authors of publication: Noor, Asif; Li, Jiawei; Khairallah, George N.; Li, Zhen; Ghari, Hossein; Canty, Allan J.; Ariafard, Alireza; Donnelly, Paul S.; O'Hair, Richard A J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 27
• Pages of publication: 3854 - 3857
• a: 7.0891 ± 0.0002 Å
• b: 17.2751 ± 0.0003 Å
• c: 10.1191 ± 0.0002 Å
• α: 90°
• β: 106.161 ± 0.002°
• γ: 90°
• Cell volume: 1190.26 ± 0.05 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No