Information card for entry 7050622

Structure parameters

• Formula: C23 H33 B N2 O3
• Calculated formula: C23 H33 B N2 O3
• SMILES: [B]12(OC(C(O1)(C)C)(C)C)c1ccccc1C1N(CC[NH]21)c1ccccc1.CCO
• 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: 9.5447 ± 0.0012 Å
• b: 10.5484 ± 0.0013 Å
• c: 10.9073 ± 0.0013 Å
• α: 95.987 ± 0.002°
• β: 92.32 ± 0.002°
• γ: 91.666 ± 0.002°
• Cell volume: 1090.7 ± 0.2 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: 0.0422
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No