Information card for entry 7111763

Structure parameters

• Common name: cyclo-bis-((R)ethyl-1,5-triazol-2,6-pyridyl-amino-carbonyl) di(dimethylsulfoxide) solute
• Chemical name: cyclo-bis-((R)ethyl-1,5-triazol-2,6-pyridyl-amino-carbonyl) di(dimethylsulfoxide) solute
• Formula: C24 H30 N10 O4 S2
• Calculated formula: C24 H30 N10 O4 S2
• Title of publication: Formation of a cyclic tetrapeptide mimic by thermal azide‒alkyne 1,3-dipolar cycloaddition
• Authors of publication: Krause, Martin R.; Goddard, Richard; Kubik, Stefan
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 5307 - 5309
• a: 12.2734 ± 0.0012 Å
• b: 12.7812 ± 0.0013 Å
• c: 8.6196 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1352.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No