Information card for entry 1529860

Structure parameters

• Formula: C18 H13 Cl F3 N O4
• Calculated formula: C18 H13 Cl F3 N O4
• SMILES: Clc1cccc2c1O[C@@H]([C@@H](N(=O)=O)[C@@H]2CC(=O)c1ccccc1)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: 10.916 ± 0.002 Å
• b: 12.171 ± 0.002 Å
• c: 27.176 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3610.6 ± 1.1 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: 0.088
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1409
• 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