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Information card for entry 7050622
Preview
Coordinates | 7050622.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H33 B N2 O3 |
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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 Å3 |
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 |
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