Information card for entry 4026555

Structure parameters

• Chemical name: trimethylsilyl-ethynyl-2,6-pyridyl-amido-(R)-1-ethyl-1,5-(1,2,3-triazolyl)- 2,6-pyridyl-amido-(R)-1-ethyl-1,5-(1,2,3-triazolyl)-2,6-pyridyl-amido-(S)- 1-ethyl-methyl-sulfonate
• Formula: C34 H38 N12 O6 S Si
• Calculated formula: C34 H38 N12 O6 S Si
• SMILES: C(#Cc1cccc(n1)NC(=O)[C@@H](C)n1c(cnn1)c1cccc(n1)NC(=O)[C@@H](C)n1c(cnn1)c1cccc(n1)NC(=O)[C@H](C)OS(=O)(=O)C)[Si](C)(C)C
• 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: 17.235 ± 0.002 Å
• b: 17.235 ± 0.002 Å
• c: 12.72 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3778.4 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No