Information card for entry 7051680

Structure parameters

• Formula: C20 H22 Cu N2 O5
• Calculated formula: C20 H22 Cu N2 O5
• SMILES: [Cu]123[N](=Cc4c(c(ccc4)O)O2)[C@@H]2CCCC[C@H]2[N]1=Cc1cccc(c1O3)O.O
• Title of publication: In search of enantioselective catalysts for the Henry reaction: are two metal centres better than one?
• Authors of publication: Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Woggon, Wolf-D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 5
• Pages of publication: 1064
• a: 7.9835 ± 0.0003 Å
• b: 20.8163 ± 0.0007 Å
• c: 11.023 ± 0.0004 Å
• α: 90°
• β: 101.777 ± 0.002°
• γ: 90°
• Cell volume: 1793.32 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for all reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0262
• Weighted residual factors for all reflections included in the refinement: 0.0262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0676
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No