Information card for entry 7126248

Structure parameters

• Formula: C9 H11 N O5 S
• Calculated formula: C9 H11 N O5 S
• Title of publication: Synthesis of chiral α-substituted α-amino acid and amine derivatives through Ni-catalyzed asymmetric hydrogenation.
• Authors of publication: Liu, Gongyi; Zhang, Xianghe; Wang, Heng; Cong, Hengjiang; Zhang, Xumu; Dong, Xiu-Qin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 36
• Pages of publication: 4934 - 4937
• a: 7.1576 ± 0.0001 Å
• b: 7.1576 ± 0.0001 Å
• c: 37.3509 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1657.17 ± 0.04 ų
• Cell temperature: 298.98 ± 0.13 K
• Ambient diffraction temperature: 298.98 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No