Information card for entry 1555296

Structure parameters

• Formula: C21 H22 N2 O6 S
• Calculated formula: C21 H22 N2 O6 S
• SMILES: S1CCC(=O)C(ONC(=O)OCc2ccccc2)(NC(=O)OCc2ccccc2)C1
• Title of publication: Catalytic Asymmetric Oxidative α-C-H N,O-Ketalization of Ketones by Chiral Primary Amine.
• Authors of publication: Xu, Changming; Zhang, Long; Luo, Sanzhong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4392 - 4395
• a: 10.449 ± 0.002 Å
• b: 10.564 ± 0.002 Å
• c: 10.913 ± 0.002 Å
• α: 65.028 ± 0.008°
• β: 72.368 ± 0.011°
• γ: 76.052 ± 0.011°
• Cell volume: 1031.7 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No