Information card for entry 7118668

Structure parameters

• Formula: C29 H21 N O
• Calculated formula: C29 H21 N O
• SMILES: O=C(c1ccccc1)[C@@H](c1c2ncc(c3ccccc3)cc2ccc1)c1ccccc1
• Title of publication: Cobalt(III) catalyzed C-8 selective C-H and C-O coupling of quinoline N-oxide with internal alkynes via C-H activation and oxygen atom transfer
• Authors of publication: Nagaraju Barsu; Malay Sen; J. Richard Premkumar; Basker Sundararaju
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 1338
• a: 9.002 ± 0.002 Å
• b: 13.225 ± 0.003 Å
• c: 17.293 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2058.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No