Information card for entry 7123961

Structure parameters

• Formula: C27 H25 N2 O5 S
• Calculated formula: C27 H25 N2 O5 S
• Title of publication: Chiral squaramide-catalyzed asymmetric dearomative tandem annulation reaction through kinetic resolution of MBH alcohols: highly enantioselective synthesis of three-dimensional heterocyclic compounds
• Authors of publication: Zhou, Leijie; Zeng, Yuan; Gao, Xing; Wang, Qijun; Wang, Chang; Wang, Bo; Wang, Wei; Wu, Yongjun; Zheng, Bing; Guo, Hongchao
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 6.5581 ± 0.0012 Å
• b: 10.928 ± 0.0019 Å
• c: 16.216 ± 0.003 Å
• α: 90°
• β: 92.794 ± 0.003°
• γ: 90°
• Cell volume: 1160.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0418
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No