Information card for entry 1553076

Structure parameters

• Chemical name: QM-1
• Formula: C15 H13 N O5 S
• Calculated formula: C15 H13 N O5 S
• Title of publication: Pd(ii)-catalyzed asymmetric addition of arylboronic acids to cyclic N-sulfonyl ketimine esters and a DFT study of its mechanism
• Authors of publication: Quan, Mao; Yang, Guoqiang; Xie, Fang; Gridnev, Ilya D.; Zhang, Wanbin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 398
• a: 10.3879 ± 0.0015 Å
• b: 10.3879 ± 0.0015 Å
• c: 24.218 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2263.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No