Information card for entry 7246833

Structure parameters

• Chemical name: (Z)-7-bromo-3-methyl-N,4-diphenyl-1H-isothiochromen-1-imine
• Formula: C22 H16 Br N S
• Calculated formula: C22 H16 Br 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: 10.2654 ± 0.0002 Å
• b: 7.0454 ± 0.0001 Å
• c: 12.4963 ± 0.0003 Å
• α: 90°
• β: 92.802 ± 0.002°
• γ: 90°
• Cell volume: 902.7 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No