Information card for entry 4029787

Structure parameters

• Formula: C56 H48 N4 O12
• Calculated formula: C56 H48 N4 O12
• SMILES: [C@@H]1(C(=O)OC)Cc2ccc(C(=O)c3ccc(C[C@@H](C(=O)N[C@@H](Cc4ccc(C(=O)c5ccc(C[C@@H](C(=O)N1)NC(=O)OCc1ccccc1)cc5)cc4)C(=O)OC)NC(=O)OCc1ccccc1)cc3)cc2
• Title of publication: Synthesis and binding studies of two new macrocyclic receptors for the stereoselective recognition of dipeptides.
• Authors of publication: Castilla, Ana Maria; Morgan Conn, M.; Ballester, Pablo
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2010
• Journal volume: 6
• Pages of publication: 5
• a: 29.889 ± 0.003 Å
• b: 5.2454 ± 0.0005 Å
• c: 31.439 ± 0.003 Å
• α: 90°
• β: 96.584 ± 0.005°
• γ: 90°
• Cell volume: 4896.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1867
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2314
• Weighted residual factors for all reflections included in the refinement: 0.2944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No