Information card for entry 7120006

Structure parameters

• Formula: C18 H20 F4 N2 O3
• Calculated formula: C18 H20 F4 N2 O3
• SMILES: F[C@]12c3c(N([C@]1(N(CC2)C(=O)OC(C)(C)C)C)C(=O)C(F)(F)F)cccc3
• Title of publication: Asymmetric Fluorinative Dearomatization of Tryptamine Derivatives
• Authors of publication: Liang, Xiao-Wei; Liu, Chuan; Zhang, Wei; You, Shuli
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.606 ± 0.004 Å
• b: 6.39 ± 0.003 Å
• c: 13.828 ± 0.006 Å
• α: 90°
• β: 95.946 ± 0.008°
• γ: 90°
• Cell volume: 932.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2191
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No