Information card for entry 1565176

Structure parameters

• Chemical name: N-tBu Dimer 1a
• Formula: C25 H34 Cl N8 O2
• Calculated formula: C25 H34 Cl N8 O2
• Title of publication: Chiral, Sequence-Definable Foldamer-Derived Macrocycles
• Authors of publication: Warnock, Toyah M. C.; Rajkumar, Sundaram; Fitzpatrick, Matthew; Serpell, Christopher J.; Dingwall, Paul; Knipe, Peter Clarke
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.0526 ± 0.0001 Å
• b: 12.0526 ± 0.0001 Å
• c: 37.0309 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5379.3 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1707
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No