Information card for entry 7051681

Structure parameters

• Formula: C24 H32 Cu N2 O4
• Calculated formula: C24 H32 Cu N2 O4
• SMILES: [Cu]123[NH](Cc4c(O2)c(OCC)ccc4)[C@@H]2CCCC[C@H]2[NH]1Cc1cccc(OCC)c1O3
• 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: 8.8481 ± 0.0003 Å
• b: 11.8842 ± 0.0004 Å
• c: 11.9786 ± 0.0004 Å
• α: 96.919 ± 0.002°
• β: 106.43 ± 0.002°
• γ: 109.055 ± 0.002°
• Cell volume: 1110.04 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1747
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No