Information card for entry 7050623

Structure parameters

• Formula: C34 H54 B2 N4 O5
• Calculated formula: C34 H54 B2 N4 O5
• SMILES: [B]12(OC(C(O1)(C)C)(C)C)c1c(cccc1)C1NCC[NH]21.[B]12(OC(C(O1)(C)C)(C)C)c1c(cccc1)C1NCC[NH]21.O1CCCC1
• Title of publication: Synthesis and antifungal and antibacterial bioactivity of cyclic diamines containing boronate esters
• Authors of publication: Irving, Alison M.; Vogels, Christopher M.; Nikolcheva, Liliya G.; Edwards, Janet P.; He, Xiao-Feng; Hamilton, Michael G.; Baerlocher, Mark O.; Baerlocher, Felix J.; Decken, Andreas; Westcott, Stephen A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 10
• Pages of publication: 1419
• a: 10.025 ± 0.0016 Å
• b: 10.914 ± 0.0017 Å
• c: 17.365 ± 0.003 Å
• α: 106.609 ± 0.002°
• β: 105.779 ± 0.002°
• γ: 93.244 ± 0.002°
• Cell volume: 1733.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No