Information card for entry 7153867

Structure parameters

• Formula: C15 H19 Br2 Cu N3 O2
• Calculated formula: C15 H19 Br2 Cu N3 O2
• SMILES: Br[Cu]12([n]3c(cccc3C3OCC([N]1=3)(C)C)C1OCC([N]2=1)(C)C)Br
• Title of publication: Synthesis and characterization of bisoxazolines- and pybox-copper(ii) complexes and their application in the coupling of α-carbonyls with functionalized amines.
• Authors of publication: Jia, Wei-Guo; Li, Dan-Dan; Dai, Yuan-Chen; Zhang, Hui; Yan, Li-Qin; Sheng, En-Hong; Wei, Yun; Mu, Xiao-Long; Huang, Kuo-Wei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 29
• Pages of publication: 5509 - 5516
• a: 10.5479 ± 0.0007 Å
• b: 15.7383 ± 0.0011 Å
• c: 11.3501 ± 0.0008 Å
• α: 90°
• β: 99.802 ± 0.001°
• γ: 90°
• Cell volume: 1856.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No