Information card for entry 1555595

Structure parameters

• Formula: C24 H21 Cl F3 N O4
• Calculated formula: C24 H21 Cl F3 N O4
• SMILES: O=C(/C=C(c1c2c(n(c1)C(=O)OC(C)(C)C)ccc(Cl)c2)/C(F)(F)F)c1ccc(OC)cc1
• 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: 26.236 ± 0.003 Å
• b: 8.1806 ± 0.0011 Å
• c: 21.79 ± 0.003 Å
• α: 90°
• β: 100.102 ± 0.002°
• γ: 90°
• Cell volume: 4604.2 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No