Information card for entry 4038477

Structure parameters

• Formula: C18 H17 F3 N2 O S
• Calculated formula: C18 H17 F3 N2 O S
• Title of publication: Copper-Catalyzed Three-Component Redox-Neutral Ring Opening of Benzothiazoles to 1-Amino-<i>N</i>-(2-(phenylthio)phenyl)methanimine.
• Authors of publication: Zheng, Nian; Liu, Ce; Ding, Ya-Nan; Shi, Wei-Yu; Zhang, Bo-Sheng; Liang, Yong-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 12
• Pages of publication: 7666 - 7673
• a: 7.56093 ± 0.00016 Å
• b: 10.6632 ± 0.0002 Å
• c: 22.1615 ± 0.0005 Å
• α: 90°
• β: 91.968 ± 0.002°
• γ: 90°
• Cell volume: 1785.69 ± 0.06 ų
• Cell temperature: 290.73 ± 0.1 K
• Ambient diffraction temperature: 290.73 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No