Information card for entry 7158807

Structure parameters

• Formula: C20 H12 O2 S2
• Calculated formula: C20 H12 O2 S2
• Title of publication: [4+2] Cycloaddition Reactions of β-Naphtha-1-thioquinones Generated from 2-Naphthols and DAST
• Authors of publication: Geng, Yang; Gao, Xianying; Liang, apeng; Li, Jingya; Zou, Dapeng; Wu, Yangjie; Wu, Yusheng
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.1135 ± 0.0004 Å
• b: 6.4959 ± 0.0003 Å
• c: 26.5272 ± 0.0012 Å
• α: 90°
• β: 92.726 ± 0.004°
• γ: 90°
• Cell volume: 1568.64 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No