Information card for entry 7126356

Structure parameters

• Formula: C12 H8 N2 S2
• Calculated formula: C12 H8 N2 S2
• SMILES: s1ncc(c2cc(c3csnc3)ccc2)c1
• 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: 6.0865 ± 0.001 Å
• b: 17.576 ± 0.004 Å
• c: 20.351 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2177.1 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.096
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No