Information card for entry 7246835

Structure parameters

• Chemical name: (Z)-5-(tert-butyl)-3-methyl-N,4-diphenyl-1H-isothiochromen-1-imine
• Formula: C26 H25 N S
• Calculated formula: C26 H25 N S
• Title of publication: Heterogeneous visible-light promoted dehydrogenative [4 + 2] annulation of benzothioamides and alkynes under aerobic conditions
• Authors of publication: Guo, Yanmin; Chang, Rong; Fu, Zhen; Zhou, Cong-Ying; Guo, Zhen
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 5206 - 5212
• a: 11.3822 ± 0.0002 Å
• b: 12.2394 ± 0.0003 Å
• c: 16.8294 ± 0.0004 Å
• α: 74.05 ± 0.002°
• β: 80.114 ± 0.002°
• γ: 67.955 ± 0.002°
• Cell volume: 2083.27 ± 0.09 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No