Information card for entry 4037511

Structure parameters

• Formula: C24 H23 F3 N2 O2 S
• Calculated formula: C24 H23 F3 N2 O2 S
• SMILES: S(=O)(=O)(N[C@@H](C(F)(F)F)[C@@H](Nc1ccccc1)/C=C/c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@H](C(F)(F)F)[C@H](Nc1ccccc1)/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: 11.873 ± 0.002 Å
• b: 13.795 ± 0.003 Å
• c: 14.934 ± 0.003 Å
• α: 74.128 ± 0.004°
• β: 74.345 ± 0.004°
• γ: 88.89 ± 0.004°
• Cell volume: 2261.6 ± 0.8 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: 0.0973
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No