Information card for entry 4036195

Structure parameters

• Formula: C13 H11 N3 S
• Calculated formula: C13 H11 N3 S
• SMILES: n1(c2c(cc1SC)cccc2)c1ncccn1
• Title of publication: Copper acetate-DMSO promoted methylthiolation of arenes and heteroarenes.
• Authors of publication: Sharma, Poonam; Rohilla, Sandeep; Jain, Nidhi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 4116 - 4122
• a: 30.816 ± 0.012 Å
• b: 5.424 ± 0.002 Å
• c: 14.333 ± 0.005 Å
• α: 90°
• β: 105.807 ± 0.006°
• γ: 90°
• Cell volume: 2305.1 ± 1.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No