Information card for entry 7126354

Structure parameters

• Formula: C20 H17 N3 S
• Calculated formula: C20 H17 N3 S
• SMILES: S(c1ccc(NC)cc1)c1n2ccccc2nc1c1ccccc1
• Title of publication: Catalyst and additive-free oxidative dual C-H sulfenylation of imidazoheterocycles with elemental sulfur using DMSO as a solvent and an oxidant.
• Authors of publication: Guo, Tao; Wei, Xu-Ning; Zhang, Miao; Liu, Yu; Zhu, Li-Min; Zhao, Yun-Hui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 43
• Pages of publication: 5751 - 5754
• a: 8.0283 ± 0.0005 Å
• b: 10.563 ± 0.0007 Å
• c: 19.1653 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1625.27 ± 0.18 ų
• Cell temperature: 194 ± 2 K
• Ambient diffraction temperature: 194 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.2958
• Weighted residual factors for all reflections included in the refinement: 0.2959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No