Information card for entry 7158969

Structure parameters

• Formula: C21 H21 Cl3 N2 O S
• Calculated formula: C21 H21 Cl3 N2 O S
• SMILES: S1c2c([C@]3(c4[nH]c5c(c4CCN3C)cccc5)[C@H]1O)cc(cc2)C.ClC(Cl)Cl
• Title of publication: Switchable C2/C3 positional selectivity of thioisatins in a three-component domino reaction: combined computational and experimental studies
• Authors of publication: Liu, Baolin; Deng, Qingsong; Zhang, Lei; Meng, Xiangtai
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 11.4056 ± 0.0003 Å
• b: 7.6851 ± 0.0001 Å
• c: 13.5446 ± 0.0003 Å
• α: 90°
• β: 112.632 ± 0.003°
• γ: 90°
• Cell volume: 1095.81 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No