Information card for entry 7119799

Structure parameters

• Chemical name: N-(tert-butyl)-2,6-dimethoxybenzothioamide
• Formula: C13 H19 N O2 S
• Calculated formula: C13 H19 N O2 S
• SMILES: S=C(NC(C)(C)C)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: 10.198 ± 0.0004 Å
• b: 10.3995 ± 0.0006 Å
• c: 14.5146 ± 0.0007 Å
• α: 73.111 ± 0.005°
• β: 81.002 ± 0.004°
• γ: 73.607 ± 0.004°
• Cell volume: 1408.41 ± 0.13 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0435
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No