Information card for entry 1514674

Structure parameters

• Formula: C20 H20 F N O S
• Calculated formula: C20 H20 F N O S
• SMILES: S1CCC(=O)[C@@H]([C@@H]2N(CCc3c2cccc3)c2c(F)cccc2)C1.S1CCC(=O)[C@H]([C@H]2N(CCc3c2cccc3)c2c(F)cccc2)C1
• Title of publication: Chiral organic contact ion pairs in metal-free catalytic enantioselective oxidative cross-dehydrogenative coupling of tertiary amines to ketones
• Authors of publication: Zhang, Gen; Ma, Yunxia; Wang, Shoulei; Kong, Weidong; Wang, Rui
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2645
• a: 6.7008 ± 0.0002 Å
• b: 14.8959 ± 0.0006 Å
• c: 16.9986 ± 0.0006 Å
• α: 90°
• β: 93.806 ± 0.003°
• γ: 90°
• Cell volume: 1692.96 ± 0.1 ų
• Cell temperature: 292.05 ± 0.1 K
• Ambient diffraction temperature: 292.05 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No