Information card for entry 7126353

Structure parameters

• Formula: C21 H13 Cl N3 S
• Calculated formula: C21 H14 Cl N3 S
• SMILES: Clc1c2c([nH]cc2Sc2n3ccccc3nc2c2ccccc2)ccc1
• 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: 15.1373 ± 0.0014 Å
• b: 14.4119 ± 0.0013 Å
• c: 16.4702 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3593.1 ± 0.6 ų
• Cell temperature: 242 ± 2 K
• Ambient diffraction temperature: 242 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No