Information card for entry 4133203

Structure parameters

• Formula: C24 H24 O2 S
• Calculated formula: C24 H24 O2 S
• SMILES: S([C@@]1([C@@H](c2ccccc2)C=C)C(=O)C(C=CC1=O)(C)C)c1ccc(cc1)C.S([C@]1([C@H](c2ccccc2)C=C)C(=O)C(C=CC1=O)(C)C)c1ccc(cc1)C
• Title of publication: Cyclohexenynone Precursors: Preparation via Oxidative Dearomatization Strategy and Reactivity.
• Authors of publication: Qiu, Dachuan; Shi, Jiarong; Guo, Qianyu; Xu, Qiuxia; Li, Baosheng; Li, Yang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 41
• Pages of publication: 13214 - 13218
• a: 10.9292 ± 0.0004 Å
• b: 13.6903 ± 0.0005 Å
• c: 13.1466 ± 0.0005 Å
• α: 90°
• β: 90.262 ± 0.003°
• γ: 90°
• Cell volume: 1967.03 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No