Information card for entry 7152928

Structure parameters

• Formula: C26 H28 Cu N2 O4
• Calculated formula: C26 H28 Cu N2 O4
• SMILES: [Cu]12(OC(=CC3OCC([N]1=3)(C)C)c1ccccc1)OC(=CC1OCC([N]2=1)(C)C)c1ccccc1
• Title of publication: Tautomerism and metal complexation of 2-acylmethyl-2-oxazolines: a combined synthetic, spectroscopic, crystallographic and theoretical treatment.
• Authors of publication: Jones, Roderick C.; Herasymchuk, Khrystyna; Mahdi, Tayseer; Petrov, Anna; Resanović, Sanja; Vaughan, Douglas G.; Lough, Alan J.; Quail, J. Wilson; Koivisto, Bryan D.; Wylie, R. Stephen; Gossage, Robert A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 3484 - 3493
• a: 12.8657 ± 0.0004 Å
• b: 13.402 ± 0.0005 Å
• c: 14.1823 ± 0.0003 Å
• α: 90°
• β: 100.672 ± 0.0019°
• γ: 90°
• Cell volume: 2403.1 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No