Information card for entry 7158967

Structure parameters

• Chemical name: 1
• Formula: C19 H16 N2 O S
• Calculated formula: C19 H16 N2 O S
• SMILES: S1C(=O)[C@]2(NCCc3c2[nH]c2c3cccc2)c2cc(ccc12)C
• 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: 9.9433 ± 0.0001 Å
• b: 17.2163 ± 0.0001 Å
• c: 18.8694 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3230.19 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No