Information card for entry 7218647

Structure parameters

• Chemical name: 4-hydroxy-3-methoxy-N-phenylbenzothioamide
• Formula: C14 H13 N O2 S
• Calculated formula: C14 H13 N O2 S
• SMILES: S=C(Nc1ccccc1)c1cc(OC)c(O)cc1
• Title of publication: A metal-free and a solvent-free synthesis of thio-amides and amides: An efficient Friedel-Crafts arylation of isothiocyanates and isocyanates
• Authors of publication: Prabhu, Kandikere Ramaiah; Varun, Begur Vasanthkumar; Sood, Ankush
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 12.7799 ± 0.0016 Å
• b: 12.897 ± 0.0016 Å
• c: 7.5173 ± 0.0009 Å
• α: 90°
• β: 99.827 ± 0.01°
• γ: 90°
• Cell volume: 1220.8 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No