Information card for entry 4130256

Structure parameters

• Formula: C34 H38 N2 O8 S2
• Calculated formula: C34 H38 N2 O8 S2
• SMILES: S(=O)(=O)(NC(=O)c1cc(ccc1[C@H](Oc1ccccc1)C)C)C.S(=O)(=O)(NC(=O)c1c([C@H](Oc2ccccc2)C)ccc(c1)C)C
• Title of publication: Asymmetric Alkylation of N-Sulfonylbenzamides with Vinyl Ethers via C-H Bond Activation Catalyzed by Hydroxoiridium/Chiral Diene Complexes.
• Authors of publication: Hatano, Miyuki; Ebe, Yusuke; Nishimura, Takahiro; Yorimitsu, Hideki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 12
• Pages of publication: 4010 - 4013
• a: 8.665 ± 0.002 Å
• b: 18.938 ± 0.004 Å
• c: 21.097 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3462 ± 1.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No