Information card for entry 7155602

Structure parameters

• Formula: C31 H33 Cl2 N5 O9
• Calculated formula: C31 H33 Cl2 N5 O9
• SMILES: Clc1cc(NC(=O)Nc2ccc(Cl)cc2)c2OC(CC(c2c1)(C)C)(CO)C[NH+]1CCCC1.c1c(cc(cc1N(=O)=O)N(=O)=O)C(=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: 12.2705 ± 0.0005 Å
• b: 15.0706 ± 0.0006 Å
• c: 17.1904 ± 0.0007 Å
• α: 90°
• β: 91.145 ± 0.003°
• γ: 90°
• Cell volume: 3178.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1737
• Residual factor for significantly intense reflections: 0.1294
• Weighted residual factors for significantly intense reflections: 0.3075
• Weighted residual factors for all reflections included in the refinement: 0.3777
• Goodness-of-fit parameter for all reflections included in the refinement: 2.166
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No