Information card for entry 7157554

Structure parameters

• Formula: C29 H35 N3 O6
• Calculated formula: C29 H35 N3 O6
• Title of publication: An amide hydrogen bond templated [1]rotaxane displaying a peptide motif - demonstrating an expedient route to synthetic mimics of lasso peptides.
• Authors of publication: Young, Matthew J.; Akien, Geoffrey R.; Evans, Nicholas H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 27
• Pages of publication: 5203 - 5209
• a: 7.9726 ± 0.0002 Å
• b: 30.0112 ± 0.0008 Å
• c: 11.2602 ± 0.0003 Å
• α: 90°
• β: 100.176 ± 0.003°
• γ: 90°
• Cell volume: 2651.82 ± 0.12 ų
• Cell temperature: 99.96 ± 0.11 K
• Ambient diffraction temperature: 99.96 ± 0.11 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: 0.0667
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No