Information card for entry 7246831

Structure parameters

• Formula: C22 H16 Br N S
• Calculated formula: C22 H16 Br N S
• SMILES: Brc1cccc2/c(=N/c3ccccc3)sc(c(c12)c1ccccc1)C
• 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: 22.70389 ± 0.00013 Å
• b: 13.29859 ± 0.00007 Å
• c: 5.82409 ± 0.00003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1758.47 ± 0.016 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0168
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No