Information card for entry 1502350

Structure parameters

• Formula: C28 H32 O4 S
• Calculated formula: C28 H32 O4 S
• SMILES: C1c2ccccc2CC21c1ccccc1CC[C@H]2OS(=O)(=O)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C
• Title of publication: An unexpected directing effect in the asymmetric transfer hydrogenation of α,α-disubstituted ketones.
• Authors of publication: Soni, Rina; Collinson, John-Michael; Clarkson, Guy C.; Wills, Martin
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4304 - 4307
• a: 7.43712 ± 0.00009 Å
• b: 8.62914 ± 0.00009 Å
• c: 36.4793 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2341.09 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0335
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No