Information card for entry 7155400

Structure parameters

• Formula: C43 H58 Cl2 N6 O11
• Calculated formula: C43 H58 Cl2 N6 O11
• SMILES: Clc1cc(NC(=O)Nc2ccc(Cl)cc2)c2OC(CC(c2c1)(C)C)(C(=O)NC)C(=O)Nc1cc(ccc1)CN1CCOCCOCCOCCOCCOCC1.[NH3+][C@H](C(=O)[O-])C
• Title of publication: A molecular receptor selective for zwitterionic alanine.
• Authors of publication: Rubio, Omayra H.; Taouil, Rachid; Muñiz, Francisco M; Monleón, Laura M; Simón, Luis; Sanz, Francisca; Morán, Joaquín R
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 477 - 485
• a: 13.2663 ± 0.0006 Å
• b: 14.226 ± 0.0007 Å
• c: 15.0088 ± 0.0007 Å
• α: 68.446 ± 0.003°
• β: 63.857 ± 0.003°
• γ: 73.509 ± 0.003°
• Cell volume: 2339.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No