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Information card for entry 1551595
Preview
Coordinates | 1551595.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H14 B N O5 S |
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Calculated formula | C11 H14 B N O5 S |
SMILES | S(=O)(=O)([O-])C.OB(O)c1c[n+](c2c(c1)cccc2)C |
Title of publication | Crystal Structure of a Methanesulfonate Salt of 3-(<i>N</i>-Methyl)quinolinium Boronic Acid |
Authors of publication | TAKEYAMA, Tomoyuki; NAKAJIMA, Yuki; KATAGIRI, Kosuke; IWATSUKI, Satoshi |
Journal of publication | X-ray Structure Analysis Online |
Year of publication | 2017 |
Journal volume | 33 |
Journal issue | 0 |
Pages of publication | 9 |
a | 8.57927 ± 0.00017 Å |
b | 6.99494 ± 0.00016 Å |
c | 21.076 ± 0.0004 Å |
α | 90° |
β | 99.4787 ± 0.0019° |
γ | 90° |
Cell volume | 1247.53 ± 0.05 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0355 |
Residual factor for significantly intense reflections | 0.0316 |
Weighted residual factors for significantly intense reflections | 0.0823 |
Weighted residual factors for all reflections included in the refinement | 0.0853 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
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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