Information card for entry 4026556

Structure parameters

• Chemical name: cyclo-tris-((R)ethyl-1,5-triazol-2,6-pyridyl-amino-carbonyl) acetone dihydrate solute
• Formula: C33 H37 N15 O6
• Calculated formula: C33 H37 N15 O6
• SMILES: C1(=O)[C@@H](C)n2c(cnn2)c2cccc(n2)NC(=O)[C@@H](C)n2c(cnn2)c2cccc(n2)NC(=O)[C@@H](C)n2c(cnn2)c2cccc(N1)n2.CC(=O)C.O.O
• Title of publication: Anion-Binding Properties of a Cyclic Pseudohexapeptide Containing 1,5-Disubstituted 1,2,3-Triazole Subunits
• Authors of publication: Martin R. Krause; Richard Goddard; Stefan Kubik
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7084 - 7095
• a: 12.4653 ± 0.0005 Å
• b: 17.197 ± 0.0007 Å
• c: 17.6158 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3776.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No