Information card for entry 4037763

Structure parameters

• Formula: C30 H48 N4 O2
• Calculated formula: C30 H48 N4 O2
• SMILES: O=C1NCCCCCCCCCCNC(=O)[C@@H](N2Cc3c(cc4c(CN([C@H]1C(C)C)C4)c3)C2)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: 9.6765 ± 0.0003 Å
• b: 17.4857 ± 0.0006 Å
• c: 18.9347 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3203.8 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0851
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No