Information card for entry 7158806

Structure parameters

• Formula: C20 H12 O2 S
• Calculated formula: C20 H12 O2 S
• SMILES: c1cccc2c1C=CC(=O)C12Oc2c(c3c(cc2)cccc3)S1
• 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: 8.3023 ± 0.0005 Å
• b: 9.0644 ± 0.0007 Å
• c: 10.6356 ± 0.001 Å
• α: 99.42 ± 0.007°
• β: 93.883 ± 0.006°
• γ: 108.503 ± 0.007°
• Cell volume: 742.63 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No