Information card for entry 4030012

Structure parameters

• Formula: C12 H9 N O S2
• Calculated formula: C12 H9 N O S2
• SMILES: s1cccc1Sc1oc2c(n1)cc(C)cc2
• 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: 8.601 ± 0.002 Å
• b: 9.794 ± 0.002 Å
• c: 13.733 ± 0.003 Å
• α: 90°
• β: 104.807 ± 0.009°
• γ: 90°
• Cell volume: 1118.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No