Information card for entry 1529859

Structure parameters

• Formula: C24 H17 Br F3 N O4
• Calculated formula: C24 H17 Br F3 N O4
• SMILES: Brc1ccc2O[C@@](c3ccccc3)(C(F)(F)F)[C@H](N(=O)=O)[C@H](c2c1)CC(=O)c1ccccc1
• Title of publication: Highly Enantioselective Cascade Reaction Catalyzed by Squaramides: the Synthesis of CF3-Containing Chromanes.
• Authors of publication: Zhu, Yuanyuan; Li, Xiaoyuan; Chen, Qiao; Su, Jinhuan; Jia, Fengjing; Qiu, Shuai; Ma, Mingxia; Sun, Quantao; Yan, Wenjin; Wang, Kairong; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3826 - 3829
• a: 12.075 ± 0.0014 Å
• b: 12.075 ± 0.0014 Å
• c: 26.601 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3358.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No