Information card for entry 4028569

Structure parameters

• Formula: C47 H65 N7 O11
• Calculated formula: C47 H65 N7 O11
• SMILES: c1c2ccc(CNCCN3CCNCc4ccc(cc4)OCC(=O)NCc4c(c(c(c(c4C)CNC(=O)COc4ccc(CNCC3)cc4)C)CNC(=O)CO2)C)c1.O.OC.OC.O.O
• Title of publication: Synthesis of a Preorganized Hybrid Macrobicycle with Distinct Amide and Amine Clefts: Tetrahedral versus Spherical Anions Binding Studies
• Authors of publication: Subrata Saha; Bidyut Akhuli; Sourav Chakraborty; Pradyut Ghosh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8759 - 8765
• a: 11.684 ± 0.004 Å
• b: 13.811 ± 0.005 Å
• c: 16.664 ± 0.006 Å
• α: 106.936 ± 0.012°
• β: 94.523 ± 0.012°
• γ: 103.162 ± 0.013°
• Cell volume: 2474.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.2467
• Weighted residual factors for all reflections included in the refinement: 0.2988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No