Information card for entry 7155599

Structure parameters

• Formula: C24 H31 Cl2 N3 O4
• Calculated formula: C24 H31 Cl2 N3 O4
• SMILES: Clc1cc(NC(=O)Nc2ccc(Cl)cc2)c2OC(CC(c2c1)(C)C)(CO)CN1CCCC1.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: 9.7883 ± 0.0003 Å
• b: 10.7161 ± 0.0004 Å
• c: 12.5654 ± 0.0004 Å
• α: 83.489 ± 0.002°
• β: 71.694 ± 0.002°
• γ: 81.618 ± 0.002°
• Cell volume: 1234.74 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No