Information card for entry 4031129

Structure parameters

• Formula: C9 H19 B N4 O5
• Calculated formula: C9 H19 B N4 O5
• SMILES: [B]12(ON3C4(N(O2)C2(N(O1)C3(C[NH+](C4)C2)C)C)C)O.O
• Title of publication: Synthesis of B,O,N-Doped Adamantanes and Diamantanes by Condensation of Oximes with Boronic Acids.
• Authors of publication: Golovanov, Ivan S.; Sukhorukov, Alexey Yu; Nelyubina, Yulia V.; Khomutova, Yulia A.; Ioffe, Sema L.; Tartakovsky, Vladimir A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6728 - 6736
• a: 8.5697 ± 0.0017 Å
• b: 14.922 ± 0.003 Å
• c: 9.629 ± 0.003 Å
• α: 90°
• β: 96.435 ± 0.003°
• γ: 90°
• Cell volume: 1223.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No