Information card for entry 7054311

Structure parameters

• Formula: C11 H13 N O6
• Calculated formula: C11 H13 N O6
• SMILES: C(=O)(c1ccc(C(=O)O)cc1NC(=O)C)O.CO
• 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: 8.2402 ± 0.0004 Å
• b: 15.2755 ± 0.0008 Å
• c: 9.6698 ± 0.0005 Å
• α: 90°
• β: 98.276 ± 0.002°
• γ: 90°
• Cell volume: 1204.49 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No