Information card for entry 4035231

Structure parameters

• Formula: C31.33 H30.33 Cl2.67 F3 N2 O3.33
• Calculated formula: C31.3333 H29.6666 Cl2.6667 F3 N2 O3.33333
• Title of publication: Bi(OTf)₃-Catalyzed Diastereoselective One-Pot Synthesis of 1,3-Diamines with Three Continuous Stereogenic Centers.
• Authors of publication: Halli, Juliette; Kramer, Philipp; Grimmer, Jennifer; Bolte, Michael; Manolikakes, Georg
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12007 - 12022
• a: 27.5889 ± 0.0011 Å
• b: 27.5889 ± 0.0011 Å
• c: 21.9252 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14452.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No