Information card for entry 4030011

Structure parameters

• Formula: C15 H9 N O S2
• Calculated formula: C15 H9 N O S2
• SMILES: c1cc2c(cc1)nc(o2)Sc1c2ccccc2sc1
• Title of publication: Regioselective thiolation of arenes and heteroarenes: C-h functionalization strategy for C-s bond formation.
• Authors of publication: Varun, Begur Vasanthkumar; Prabhu, Kandikere Ramaiah
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9655 - 9668
• a: 10.5913 ± 0.0007 Å
• b: 14.7571 ± 0.001 Å
• c: 8.3539 ± 0.0005 Å
• α: 90°
• β: 99.044 ± 0.003°
• γ: 90°
• Cell volume: 1289.46 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0692
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No