Information card for entry 1546960

Structure parameters

• Formula: C19 H15 I N2 O2
• Calculated formula: C19 H15 I N2 O2
• SMILES: [I]([n]1ccc2c(cccc2)c1c1ccccc1)N1C(=O)CCC1=O
• Title of publication: Asymmetric Hydrogenation of Isoquinolines and Pyridines Using Hydrogen Halide Generated in Situ as Activator.
• Authors of publication: Chen, Mu-Wang; Ji, Yue; Wang, Jie; Chen, Qing-An; Shi, Lei; Zhou, Yong-Gui
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4988 - 4991
• a: 13.38 ± 0.0019 Å
• b: 8.1608 ± 0.0011 Å
• c: 15.983 ± 0.002 Å
• α: 90°
• β: 103.958 ± 0.003°
• γ: 90°
• Cell volume: 1693.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No