Information card for entry 4026627

Structure parameters

• Formula: C25 H22 O S
• Calculated formula: C25 H22 O S
• SMILES: S1c2c(cccc2)C([C@H]2C[C@H](c3ccccc3)CCC2=O)c2ccccc12
• Title of publication: Catalytic Asymmetric α-Alkylation of Ketones and Aldehydes with N-Benzylic Sulfonamides through Carbon-Nitrogen Bond Cleavage
• Authors of publication: Zhen-Tao Weng; Yuan Li; Shi-Kai Tian
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8095 - 8099
• a: 9.7389 ± 0.0002 Å
• b: 9.7389 ± 0.0002 Å
• c: 20.8131 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1974.04 ± 0.06 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No