Information card for entry 4030022

Structure parameters

• Formula: C23 H16 I N O
• Calculated formula: C23 H16 I N O
• SMILES: Ic1cc2cccnc2c(C(c2ccccc2)C(=O)c2ccccc2)c1
• Title of publication: Rh(III)-Catalyzed Traceless Coupling of Quinoline N-Oxides with Internal Diarylalkynes.
• Authors of publication: Sharma, Upendra; Park, Yoonsu; Chang, Sukbok
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9899 - 9906
• a: 6.6749 ± 0.0003 Å
• b: 9.4393 ± 0.0005 Å
• c: 15.0974 ± 0.0008 Å
• α: 79.626 ± 0.002°
• β: 85.796 ± 0.003°
• γ: 77.639 ± 0.003°
• Cell volume: 913.39 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No