Information card for entry 4516660

Structure parameters

• Formula: C17 H15 Cl F3 N O5
• Calculated formula: C17 H15 Cl F3 N O5
• SMILES: Clc1cc2C(=O)[C@]3(Oc2cc1)C[C@](C(=O)N3)(CCCC(F)(F)F)C(=O)OC.Clc1ccc2O[C@@]3(C(=O)c2c1)NC(=O)[C@@](CCCC(F)(F)F)(C3)C(=O)OC
• Title of publication: Alkene Trifluoromethylation-Initiated Remote α-Azidation of Carbonyl Compounds toward Trifluoromethyl γ-Lactam and Spirobenzofuranone-Lactam
• Authors of publication: Huang, Lin; Lin, Jin-Shun; Tan, Bin; Liu, Xin-Yuan
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 2826
• a: 15.896 ± 0.003 Å
• b: 8.7193 ± 0.0014 Å
• c: 25.283 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3504.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No