Information card for entry 4515625

Structure parameters

• Formula: C26 H36 O4 S
• Calculated formula: C26 H36 O4 S
• SMILES: S(=O)(=O)(O[C@@H]1CCCC[C@@H]1[C@@](C)(C=C)c1ccccc1)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C
• Title of publication: Pd-Catalyzed Allylic Alkylation of gem-Alkyl,Aryl-Disubstituted Allyl Reagents with Ketones: Diastereoselective Construction of Vicinal Tertiary and Quaternary Carbon Centers
• Authors of publication: Yu, Fei-Le; Bai, Da-Chang; Liu, Xiu-Yan; Jiang, Yang-Jie; Ding, Chang-Hua; Hou, Xue-Long
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 3317
• a: 9.0489 ± 0.0015 Å
• b: 8.4426 ± 0.0015 Å
• c: 15.648 ± 0.003 Å
• α: 90°
• β: 94.577 ± 0.003°
• γ: 90°
• Cell volume: 1191.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No