Information card for entry 7155605

Structure parameters

• Formula: C52 H64 Cl4 N6 O13
• Calculated formula: C52 H64 Cl4 N6 O13
• SMILES: Clc1cc(NC(=O)Nc2ccc(Cl)cc2)c2O[C@@](CC(c2c1)(C)C)(CO)C[NH+]1CCCC1.O1[C@](CC(c2cc(cc(NC(=O)Nc3ccc(cc3)Cl)c12)Cl)(C)C)(CO)C[NH+]1CCCC1.[O-]C(=O)[C@H](O)[C@@H](O)C(=O)[O-].O.O
• Title of publication: A cleft type receptor which combines an oxyanion hole with electrostatic interactions
• Authors of publication: Hernandez Rubio, Omayra; Borrego, Sara del Mazo; Marcos Monleon, Laura; Simon, Luis; Temprano, Álvaro G.; rodriguez moran, joaquin
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 17.4116 ± 0.0008 Å
• b: 19.0364 ± 0.0009 Å
• c: 17.372 ± 0.0007 Å
• α: 90°
• β: 97.836 ± 0.003°
• γ: 90°
• Cell volume: 5704.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No