Information card for entry 7126358

Structure parameters

• Formula: C10 H7 N O2 S
• Calculated formula: C10 H7 N O2 S
• SMILES: s1ncc(c2cc3OCOc3cc2)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: 6.9853 ± 0.0019 Å
• b: 8.3741 ± 0.0016 Å
• c: 14.638 ± 0.003 Å
• α: 90°
• β: 99.28 ± 0.02°
• γ: 90°
• Cell volume: 845.1 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No