Information card for entry 7050621

Structure parameters

• Formula: C17 H27 B N2 O2
• Calculated formula: C17 H27 B N2 O2
• SMILES: [B]12(OC(C(O1)(C)C)(C)C)c1c(cccc1)C1NC(C[NH]21)(C)C
• 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: 12.5263 ± 0.0006 Å
• b: 12.5263 ± 0.0006 Å
• c: 21.7284 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3409.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No