Information card for entry 1555596

Structure parameters

• Formula: C31 H27 Cl F3 N O5 S
• Calculated formula: C31 H27 Cl F3 N O5 S
• Title of publication: Asymmetric Synthesis of CF3- and Indole-Containing Thiochromanes via a Squaramide-Catalyzed Michael-Aldol Reaction.
• Authors of publication: Zhu, Yuanyuan; Dong, Zhenghao; Cheng, Xin; Zhong, Xiaoling; Liu, Xiaolin; Lin, Li; Shen, Zhiqiang; Yang, Peiju; Li, Yuan; Wang, Hailin; Yan, Wenjin; Wang, Kairong; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3546 - 3549
• a: 10.4656 ± 0.0003 Å
• b: 10.4575 ± 0.0002 Å
• c: 26.8799 ± 0.0005 Å
• α: 90°
• β: 89.999 ± 0.002°
• γ: 90°
• Cell volume: 2941.84 ± 0.12 ų
• Cell temperature: 290.83 ± 0.1 K
• Ambient diffraction temperature: 290.83 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No