Information card for entry 4030021

Structure parameters

• Formula: C23 H16 Br N O
• Calculated formula: C23 H16 Br N O
• SMILES: Brc1c2c(nccc2)c(cc1)C(c1ccccc1)C(=O)c1ccccc1
• 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: 14.2581 ± 0.001 Å
• b: 11.0348 ± 0.0008 Å
• c: 11.2185 ± 0.0008 Å
• α: 90°
• β: 96.72 ± 0.003°
• γ: 90°
• Cell volume: 1752.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No