Information card for entry 4026558

Structure parameters

• Chemical name: cyclo-tris-((R)ethyl-1,5-triazol-2,6-pyridyl-amino-carbonyl) acetone hydrate solute
• Formula: C33 H35 N15 O5
• Calculated formula: C33 H35 N15 O5
• 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.C(=O)(C)C.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: 9.9601 ± 0.0009 Å
• b: 9.3717 ± 0.0009 Å
• c: 19.2123 ± 0.0018 Å
• α: 90°
• β: 101.469 ± 0.002°
• γ: 90°
• Cell volume: 1757.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No