Information card for entry 4511667

Structure parameters

• Formula: C19 H12 I N O
• Calculated formula: C19 H12 I N O
• SMILES: Ic1c(c2n(=O)ccc3ccccc23)c2c(cc1)cccc2
• Title of publication: Pd(II)-Catalyzed Intermolecular Direct C‒H Bond Iodination: An Efficient Approach toward the Synthesis of Axially Chiral Compounds via Kinetic Resolution
• Authors of publication: Gao, De-Wei; Gu, Qing; You, Shu-Li
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 2741
• a: 8.2619 ± 0.0019 Å
• b: 7.6594 ± 0.0017 Å
• c: 12.583 ± 0.003 Å
• α: 90°
• β: 99.974 ± 0.004°
• γ: 90°
• Cell volume: 784.2 ± 0.3 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: 0.0266
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No