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Information card for entry 7036369
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Coordinates | 7036369.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2-Fluoropyridino[4,3-c]-1,3-dihydro-1-hydroxy-3-(2?-methoxyphenyl)[2,1]oxaborole |
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Formula | C13 H11 B F N O3 |
Calculated formula | C13 H11 B F N O3 |
SMILES | B1(O)OC(c2ccccc2OC)c2c1ccnc2F |
Title of publication | Nitrogen-boron coordination versus OHN hydrogen bonding in pyridoxaboroles - aza analogues of benzoxaboroles. |
Authors of publication | Steciuk, I.; Durka, K.; Gontarczyk, K.; Dąbrowski, M; Luliński, S; Woźniak, K |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2015 |
Journal volume | 44 |
Journal issue | 37 |
Pages of publication | 16534 - 16546 |
a | 11.0022 ± 0.0003 Å |
b | 7.9623 ± 0.0002 Å |
c | 15.0557 ± 0.0004 Å |
α | 90° |
β | 110.381 ± 0.003° |
γ | 90° |
Cell volume | 1236.35 ± 0.06 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0437 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.1036 |
Weighted residual factors for all reflections included in the refinement | 0.1073 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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