Information card for entry 4037834

Structure parameters

• Formula: C21 H13 N O
• Calculated formula: C21 H13 N O
• SMILES: o1c2ccccc2c2cnc3c(c12)cc(cc3)c1ccccc1
• Title of publication: One-Pot Cross-Coupling/C–H Functionalization Reactions: Quinoline as a Substrate and Ligand through N–Pd Interaction
• Authors of publication: Shanahan, Rachel M.; Hickey, Aobha; Bateman, Lorraine M.; Light, Mark E.; McGlacken, Gerard P.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 11.447 ± 0.0002 Å
• b: 6.2048 ± 0.0002 Å
• c: 20.0037 ± 0.0005 Å
• α: 90°
• β: 94.868 ± 0.002°
• γ: 90°
• Cell volume: 1415.66 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No