Information card for entry 7159163

Structure parameters

• Common name: Borbasa 725
• Formula: C46 H45 Cl2 N9 O2
• Calculated formula: C46 H45 Cl2 N9 O2
• SMILES: c1ccc(CN2[C@@H]3[C@@H]([NH2+]O)O[C@H]([C@H]4N3[C@@H](C2)CN4Cc2ccccc2)n2c3c(c([N-]C(c4ccccc4)(c4ccccc4)c4ccccc4)ncn3)nc2)cc1.C(Cl)Cl
• Title of publication: Triaza-tricyclanos - synthesis of a new class of tricyclic nucleoside analogues by stereoselective cascade cyclocondensation.
• Authors of publication: Bege, Miklós; Herczeg, Mihály; Bereczki, Ilona; Debreczeni, Nóra; Bényei, Attila; Herczegh, Pál; Borbás, Anikó
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 10
• Pages of publication: 2213 - 2219
• a: 9.2221 ± 0.0005 Å
• b: 9.3018 ± 0.0006 Å
• c: 13.1569 ± 0.0008 Å
• α: 72.678 ± 0.003°
• β: 89.071 ± 0.003°
• γ: 76.638 ± 0.003°
• Cell volume: 1046.59 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No