Information card for entry 4035087

Structure parameters

• Formula: C22 H35 B N4 O7
• Calculated formula: C22 H35 B N4 O7
• SMILES: [B]12(ON3C4(N(O2)C2(N(O1)C3(C[N+](C4)(C2)Cc1ccccc1)C)C)C)c1ccccc1.O.O.O.O
• Title of publication: Exploiting Coupling of Boronic Acids with Triols for a pH-Dependent "Click-Declick" Chemistry.
• Authors of publication: Golovanov, Ivan S.; Mazeina, Galina S.; Nelyubina, Yulia V.; Novikov, Roman A.; Mazur, Anton S.; Britvin, Sergey N.; Tartakovsky, Vladimir A.; Ioffe, Sema L.; Sukhorukov, Alexey Yu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9756 - 9773
• a: 14.6889 ± 0.001 Å
• b: 10.2866 ± 0.0007 Å
• c: 15.7695 ± 0.0011 Å
• α: 90°
• β: 90.499 ± 0.001°
• γ: 90°
• Cell volume: 2382.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No