Information card for entry 1554483

Structure parameters

• Formula: C16 H9 Cl F3 N O3 S
• Calculated formula: C16 H9 Cl F3 N O3 S
• SMILES: Clc1c2cc(c3ccccc3)cnc2ccc1OS(=O)(=O)C(F)(F)F
• Title of publication: Ring-opening and cyclization of aziridines with aryl azides: metal-free synthesis of 6-(triflyloxy)quinolines
• Authors of publication: Yi, Ruxia; Li, Xincheng; Wan, Boshun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 3488
• a: 15.569 ± 0.002 Å
• b: 29.973 ± 0.004 Å
• c: 7.0564 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3292.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No