Information card for entry 4037512

Structure parameters

• Formula: C19 H20 F3 N O3 S
• Calculated formula: C19 H20 F3 N O3 S
• SMILES: S(=O)(=O)(N[C@@H](C(F)(F)F)[C@@H](OC)/C=C/c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@H](C(F)(F)F)[C@H](OC)/C=C/c1ccccc1)c1ccc(cc1)C
• Title of publication: Diastereoselective Synthesis of CF₃-Containing Vicinal Diamines.
• Authors of publication: Huang, Qiu-Xia; Zheng, Qu-Tong; Duan, Yaya; Lin, Jin-Hong; Xiao, Ji-Chang; Zheng, Xing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 8273 - 8281
• a: 8.9029 ± 0.0013 Å
• b: 10.2491 ± 0.0015 Å
• c: 10.8402 ± 0.0016 Å
• α: 97.645 ± 0.003°
• β: 97.068 ± 0.003°
• γ: 96.897 ± 0.003°
• Cell volume: 963.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No