Information card for entry 1529861

Structure parameters

• Formula: C19 H15 Br F3 N O4
• Calculated formula: C19 H15 Br F3 N O4
• SMILES: Brc1ccc2O[C@@H]([C@@]([C@@H](c2c1)CC(=O)c1ccccc1)(C)N(=O)=O)C(F)(F)F
• 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: 8.3159 ± 0.0007 Å
• b: 9.4678 ± 0.0007 Å
• c: 23.6499 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1862 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No