Information card for entry 7054660

Structure parameters

• Formula: C11 H17 N O9 Zn
• Calculated formula: C11 H17 N O9 Zn
• SMILES: [Zn](OC(=O)c1cc(C(=O)[O-])cc(NC(=O)CC)c1)([OH2])([OH2])[OH2].O
• Title of publication: Zinc amidoisophthalate complexes and their catalytic application in the diastereoselective Henry reaction
• Authors of publication: Karmakar, Anirban; Guedes da Silva, M. Fátima C.; Hazra, Susanta; Pombeiro, Armando J. L.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 4
• Pages of publication: 3004
• a: 12.3453 ± 0.0012 Å
• b: 12.0038 ± 0.0012 Å
• c: 20.971 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3107.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No