Information card for entry 7119800

Structure parameters

• Chemical name: N-(4-chlorophenyl)-2,6-dimethoxybenzothioamide
• Formula: C15 H14 Cl N O2 S
• Calculated formula: C15 H14 Cl N O2 S
• SMILES: S=C(Nc1ccc(Cl)cc1)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: 7.7838 ± 0.0002 Å
• b: 13.8454 ± 0.0005 Å
• c: 14.3496 ± 0.0005 Å
• α: 76.51 ± 0.003°
• β: 76.082 ± 0.003°
• γ: 83.06 ± 0.002°
• Cell volume: 1456.2 ± 0.09 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No