Information card for entry 4035910

Structure parameters

• Formula: C19 H20 Cl F2 N3 O2
• Calculated formula: C19 H20 Cl F2 N3 O2
• SMILES: Clc1cccc([C@H](C(=O)c2n(ccn2)C)C(F)(F)C(=O)N2CCCCC2)c1
• Title of publication: Dual Catalytic Switchable Divergent Synthesis: An Asymmetric Visible-Light Photocatalytic Approach to Fluorine-Containing γ-Keto Acid Frameworks.
• Authors of publication: Liang, Hui; Xu, Guo-Qiang; Feng, Zhi-Tao; Wang, Zhu-Yin; Xu, Peng-Fei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 60 - 72
• a: 7.3869 ± 0.0004 Å
• b: 7.8823 ± 0.0005 Å
• c: 16.1317 ± 0.0009 Å
• α: 90°
• β: 96.726 ± 0.005°
• γ: 90°
• Cell volume: 932.82 ± 0.09 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No