Information card for entry 7155604

Structure parameters

• Formula: C34 H42 Cl2 N4 O7 S
• Calculated formula: C34 H42 Cl2 N4 O7 S
• SMILES: c1c(Cl)cc2C(CC(Oc2c1NC(=O)Nc1ccc(Cl)cc1)(CO)C[NH+]1CCCC1)(C)C.c1cc(ccc1S(=O)(=O)N[C@H](C(=O)[O-])C)C
• 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: 10.7729 ± 0.0006 Å
• b: 23.4747 ± 0.0012 Å
• c: 28.9321 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7316.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1695
• Residual factor for significantly intense reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.2699
• Weighted residual factors for all reflections included in the refinement: 0.3292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No