Information card for entry 7102577

Structure parameters

• Formula: C41 H50 Cu N6 O7
• Calculated formula: C41 H50 Cu N6 O7
• SMILES: [Cu]12([O]=C3C(O1)=C(Nc1c3cccc1)c1ccccc1)[N](CC[N]2(C)C)(C)C.[O-]C(=O)c1ccccc1NC(=O)c1ccccc1.O=CN(C)C.O=CN(C)C
• Title of publication: Facile copper-mediated activation of the N-H bond and the oxidative cleavage of the C2-C3 bond in 1H-2-phenyl-3-hydroxy-4-oxoquinoline.
• Authors of publication: Czaun, Miklós; Speier, Gábor; Párkányi, László
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 1004 - 1005
• a: 10.033 ± 0.003 Å
• b: 12.778 ± 0.011 Å
• c: 17.681 ± 0.015 Å
• α: 90°
• β: 117.36 ± 0.06°
• γ: 90°
• Cell volume: 2013 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No