Information card for entry 7158970

Structure parameters

• Formula: C31 H28 N2 O5 S
• Calculated formula: C31 H28 N2 O5 S
• SMILES: S1(=O)(=O)C2=C(c3cc(ccc13)C)c1n(C(=O)OC(C)(C)C)c3c(c1CCN1OC21c1ccccc1)cccc3
• 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: 16.3292 ± 0.001 Å
• b: 9.8454 ± 0.0006 Å
• c: 18.1637 ± 0.001 Å
• α: 90°
• β: 109.633 ± 0.006°
• γ: 90°
• Cell volume: 2750.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No