Information card for entry 1551953

Structure parameters

• Formula: C75.75 H87.5 B4 Cl7.5 O20
• Calculated formula: C75.75 H87.5 B4 Cl7.5 O20
• SMILES: B12c3ccc4c(c3)OCCOCCOc3ccc(B5O[C@H]6[C@@H](O5)c5c(cc7[C@@H]8OB(O[C@@H]8C(C)(C)c7c5)c5cc7OCCOCCOc8c(OCCOCCOc7cc5)cc(B5O[C@H]7[C@@H](O5)c5cc9c([C@H](O1)[C@H](O2)C9(C)C)cc5C7(C)C)cc8)C6(C)C)cc3OCCOCCO4.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.B12c3ccc4c(c3)OCCOCCOc3ccc(B5O[C@@H]6[C@H](O5)c5c(cc7[C@H]8OB(O[C@H]8C(C)(C)c7c5)c5cc7OCCOCCOc8c(OCCOCCOc7cc5)cc(B5O[C@@H]7[C@H](O5)c5cc9c([C@@H](O1)[C@@H](O2)C9(C)C)cc5C7(C)C)cc8)C6(C)C)cc3OCCOCCO4.ClCCl.ClCCl
• Title of publication: A K±promoted Diels‒Alder reaction by using a self-assembled macrocyclic boronic ester containing two crown ether moieties
• Authors of publication: Ono, Kosuke; Niibe, Morikazu; Iwasawa, Nobuharu
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 18.3378 ± 0.001 Å
• b: 20.9587 ± 0.001 Å
• c: 22.0613 ± 0.0012 Å
• α: 90°
• β: 91.6688 ± 0.0018°
• γ: 90°
• Cell volume: 8475.4 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2748
• Residual factor for significantly intense reflections: 0.1203
• Weighted residual factors for significantly intense reflections: 0.317
• Weighted residual factors for all reflections included in the refinement: 0.413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No