Information card for entry 4026554

Structure parameters

• Chemical name: ethynyl-2,6-pyridyl-amido-(R)-1-ethyl-1,5-(1,2,3-triazolyl)-2,6-pyridyl- amido-(R)-1-ethyl-methylsulfonate
• Formula: C21 H21 N7 O5 S
• Calculated formula: C21 H21 N7 O5 S
• SMILES: C#Cc1cccc(n1)NC(=O)[C@@H](C)n1c(cnn1)c1cccc(n1)NC(=O)[C@H](C)OS(=O)(=O)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: 18.534 ± 0.004 Å
• b: 8.8696 ± 0.0017 Å
• c: 13.761 ± 0.003 Å
• α: 90°
• β: 97.078 ± 0.008°
• γ: 90°
• Cell volume: 2244.9 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1295
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No