Information card for entry 4037761

Structure parameters

• Formula: C25 H39 N4 O2.5
• Calculated formula: C25 H39 N4 O2.5
• SMILES: O.O=C1NCCCCCNC(=O)[C@@H](N2Cc3c(C2)cc2CN([C@H]1C(C)C)Cc2c3)C(C)C
• Title of publication: Highly selective anion template effect in the synthesis of constrained pseudopeptidic macrocyclic cyclophanes.
• Authors of publication: Esteve, Ferran; Altava, Belen; Bolte, Michael; Burguete, Maria Isabel; Garcia-Verdugo, Eduardo; Luis, Santiago V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 16.178 ± 0.003 Å
• b: 16.45 ± 0.003 Å
• c: 19.2 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5109.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1505
• Residual factor for significantly intense reflections: 0.1456
• Weighted residual factors for significantly intense reflections: 0.3638
• Weighted residual factors for all reflections included in the refinement: 0.3757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.639
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No