Information card for entry 4038476

Structure parameters

• Formula: C17 H17 Cl N2 O S
• Calculated formula: C17 H17 Cl 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: 16.4728 ± 0.0004 Å
• b: 9.39367 ± 0.00019 Å
• c: 22.5176 ± 0.0005 Å
• α: 90°
• β: 106.731 ± 0.003°
• γ: 90°
• Cell volume: 3336.87 ± 0.14 ų
• Cell temperature: 293.1 ± 0.2 K
• Ambient diffraction temperature: 293.1 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No