Information card for entry 7126357

Structure parameters

• Formula: C18 H12 N2 S2
• Calculated formula: C18 H12 N2 S2
• Title of publication: Access to 4-substituted isothiazoles through three-component cascade annulation and their application in C-H activation.
• Authors of publication: Huang, Guoling; Li, Jian; Ji, Xiaoliang; Chen, Lu; Liu, Qiang; Chen, Xiuwen; Huang, Yubing; Li, Yibiao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 43
• Pages of publication: 5763 - 5766
• a: 7.8212 ± 0.0006 Å
• b: 5.9264 ± 0.0004 Å
• c: 16.1736 ± 0.0011 Å
• α: 90°
• β: 91.155 ± 0.007°
• γ: 90°
• Cell volume: 749.52 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No