Information card for entry 4131300

Structure parameters

• Formula: C16 H18 O S
• Calculated formula: C16 H18 O S
• SMILES: S(=O)(c1ccccc1)c1ccc(cc1)C(C)(C)C
• Title of publication: Palladium-Catalyzed Enantioselective Arylation of Aryl Sulfenate Anions: A Combined Experimental and Computational Study.
• Authors of publication: Jia, Tiezheng; Zhang, Mengnan; McCollom, Samuel P.; Bellomo, Ana; Montel, Sonia; Mao, Jianyou; Dreher, Spencer D.; Welch, Christopher J.; Regalado, Erik L.; Williamson, R. Thomas; Manor, Brian C.; Tomson, Neil C.; Walsh, Patrick J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 24
• Pages of publication: 8337 - 8345
• a: 5.7924 ± 0.0003 Å
• b: 8.1095 ± 0.0003 Å
• c: 29.6243 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1391.56 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No