Information card for entry 7155339

Structure parameters

• Common name: cyclo[(R)-Lac-1,4-Tri-Epa]3
• Formula: C40 H57 N15 O8.35 S5
• Calculated formula: C40 H57 N15 O8.35 S5
• Title of publication: Oxoanion binding to a cyclic pseudopeptide containing 1,4-disubstituted 1,2,3-triazole moieties.
• Authors of publication: Mungalpara, Disha; Kelm, Harald; Valkonen, Arto; Rissanen, Kari; Keller, Sandro; Kubik, Stefan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 102 - 113
• a: 9.3172 ± 0.0002 Å
• b: 18.6791 ± 0.0004 Å
• c: 29.1423 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5071.84 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No