Information card for entry 4023543

Structure parameters

• Formula: C57 H60 Cl3 N3 O6
• Calculated formula: C57 H60 Cl3 N3 O9
• SMILES: Clc1cc2CN(Cc3c(OCC(=O)OCC)c(CN(Cc4c(OCC(=O)OCC)c(cc(Cl)c4)CN(Cc(c2OCC(=O)OCC)c1)Cc1ccccc1)Cc1ccccc1)cc(Cl)c3)Cc1ccccc1
• Title of publication: Conformation-Selective Synthesis and Binding Properties of N-Benzylhexahomotriaza-p-chlorocalix[3]trinaphthylamide
• Authors of publication: Chatthai Kaewtong; Nongnuj Muangsin; Narongsak Chaichit; Buncha Pulpoka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5574 - 5577
• a: 13.3761 ± 0.0006 Å
• b: 14.4152 ± 0.0007 Å
• c: 28.8382 ± 0.0014 Å
• α: 93.622 ± 0.001°
• β: 96.284 ± 0.001°
• γ: 92.635 ± 0.001°
• Cell volume: 5508.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1617
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2165
• Weighted residual factors for all reflections included in the refinement: 0.2606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No