Information card for entry 7119801

Structure parameters

• Chemical name: 2,6-dimethoxy-N-phenylbenzothioamide
• Formula: C15 H15 N O2 S
• Calculated formula: C15 H15 N O2 S
• SMILES: S=C(Nc1ccccc1)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: 13.0843 ± 0.0002 Å
• b: 12.4311 ± 0.0002 Å
• c: 17.6208 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2866.06 ± 0.07 ų
• Cell temperature: 129.95 ± 0.11 K
• Ambient diffraction temperature: 129.95 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No