Information card for entry 7158306

Structure parameters

• Formula: C20 H19 N O S2
• Calculated formula: C20 H19 N O S2
• SMILES: S(SCc1ccc(cc1)C#N)[C@]1([C@@H](O)C(=Cc2c1cccc2)C)C.S(SCc1ccc(cc1)C#N)[C@@]1([C@H](O)C(=Cc2c1cccc2)C)C
• Title of publication: Dearomatization reaction of β-naphthols with disulfurating reagents.
• Authors of publication: Zhang, Shan-Shan; Xue, Jiahui; Gu, Qing; Jiang, Xuefeng; You, Shu-Li
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 40
• Pages of publication: 8761 - 8771
• a: 9.8601 ± 0.0003 Å
• b: 11.9035 ± 0.0003 Å
• c: 15.2689 ± 0.0004 Å
• α: 90°
• β: 101.418 ± 0.001°
• γ: 90°
• Cell volume: 1756.64 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.01 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: 0.0356
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No