Information card for entry 7123685

Structure parameters

• Formula: C23 H32 N2 O2 S
• Calculated formula: C23 H32 N2 O2 S
• Title of publication: I2/CuCl2-Promoted One-Pot Three-Component Synthesis of Aliphatic or Aromatic Substituted 1,2,3-Thiadiazoles
• Authors of publication: Wang, Can; Geng, Xiao; Zhao, Peng; Zhou, You; Wu, Yan-Dong; Cui, Yan-Fang; Wu, An-Xin
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.6526 ± 0.0005 Å
• b: 7.4265 ± 0.0004 Å
• c: 30.2283 ± 0.0016 Å
• α: 90°
• β: 95.334 ± 0.002°
• γ: 90°
• Cell volume: 2157.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No