Information card for entry 7158803

Structure parameters

• Formula: C16 H9 I N2 O S
• Calculated formula: C16 H9 I N2 O S
• SMILES: IC1=C(N2C(Sc3c2cccc3)=NC1=O)c1ccccc1
• Title of publication: Selective halocyclization and iodosulfonylation of N-benzothiazol2-yl alkynamides under mild conditions
• Authors of publication: Fang, Yu; Ren, Shangfeng; He, Chen; Han, Huiqi; Liao, Fuming; Liu, Jin-Biao; Yang, Min
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 19.9343 ± 0.0014 Å
• b: 7.2169 ± 0.0005 Å
• c: 20.77 ± 0.0014 Å
• α: 90°
• β: 104.434 ± 0.007°
• γ: 90°
• Cell volume: 2893.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No