Information card for entry 1566033

Structure parameters

• Formula: C25 H28 N O6 S
• Calculated formula: C25 H28 N O6 S
• Title of publication: Solvent Directed Chemical Divergent Synthesis of β-Lactams and α-Amino Acid Derivatives with Chiral Isothiourea
• Authors of publication: Ji, Dong-Sheng; Liang, Hui; Yang, Kai-Xuan; Feng, Zhitao; Luo, Yong-Chun; Xu, Guo-Qiang; Gu, Yucheng; Xu, Peng-Fei
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.34486 ± 0.00014 Å
• b: 10.19459 ± 0.00012 Å
• c: 12.07537 ± 0.00018 Å
• α: 90°
• β: 105.047 ± 0.0015°
• γ: 90°
• Cell volume: 1229.82 ± 0.03 ų
• Cell temperature: 303.37 ± 0.1 K
• Ambient diffraction temperature: 303.37 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No