Information card for entry 4118228

Structure parameters

• Formula: C28 H33 N O3 S
• Calculated formula: C28 H33 N O3 S
• SMILES: S(=O)(=O)(Nc1ccc(COC[C@H](C2CCCCC2)C)cc1)c1ccc(c2ccccc2)cc1
• Title of publication: Copper-Catalyzed Cross-Coupling of Nonactivated Secondary Alkyl Halides and Tosylates with Secondary Alkyl Grignard Reagents
• Authors of publication: Chu-Ting Yang; Zhen-Qi Zhang; Jun Liang; Jing-Hui Liu; Xiao-Yu Lu; Huan-Huan Chen; Lei Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11124 - 11127
• a: 5.9312 ± 0.0002 Å
• b: 8.3499 ± 0.0005 Å
• c: 25.2556 ± 0.0013 Å
• α: 90°
• β: 96.592 ± 0.004°
• γ: 90°
• Cell volume: 1242.51 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No