Information card for entry 7054310

Structure parameters

• Formula: C17 H25 N3 O7
• Calculated formula: C17 H25 N3 O7
• SMILES: c1(ccc(C(=O)O)c(c1)NC(=O)CC)C(=O)O.CN(C)C=O.CN(C)C=O
• Title of publication: Synthesis, structure and catalytic applications of amidoterephthalate copper complexes in the diastereoselective Henry reaction in aqueous medium
• Authors of publication: Karmakar, Anirban; Hazra, Susanta; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 10
• Pages of publication: 4837
• a: 7.8968 ± 0.0015 Å
• b: 8.8683 ± 0.0018 Å
• c: 16.015 ± 0.003 Å
• α: 99.775 ± 0.007°
• β: 98.719 ± 0.007°
• γ: 111.79 ± 0.007°
• Cell volume: 997.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1473
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No