Information card for entry 7246832

Structure parameters

• Chemical name: (Z)-5-chloro-3-methyl-N,4-diphenyl-1H-isothiochromen-1-imine
• Formula: C22 H16 Cl N S
• Calculated formula: C22 H16 Cl N S
• SMILES: Clc1c2c(c(sc(=N\c3ccccc3)/c2ccc1)C)c1ccccc1
• 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: 24.9095 ± 0.0005 Å
• b: 5.8669 ± 0.0001 Å
• c: 25.8562 ± 0.0006 Å
• α: 90°
• β: 111.533 ± 0.002°
• γ: 90°
• Cell volume: 3514.94 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No