Information card for entry 1565177

Structure parameters

• Chemical name: Dimer 2a
• Formula: C21 H27 Cl N8 O2
• Calculated formula: C21 H27 Cl N8 O2
• SMILES: Clc1ncnc(c1)N1C(=O)N(c2ncnc(c2)N2C(=O)NC[C@@H]2C(C)C)C[C@@H]1[C@H](CC)C
• 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: 9.6933 ± 0.0001 Å
• b: 9.0179 ± 0.0001 Å
• c: 13.4198 ± 0.0001 Å
• α: 90°
• β: 90.0868 ± 0.0008°
• γ: 90°
• Cell volume: 1173.07 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.9544
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No