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Information card for entry 1508313
Preview
Coordinates | 1508313.cif |
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Original paper (by DOI) | HTML |
Chemical name | 1-(2-(4-Nitrophenyl)-4-phenyl-1H-pyrrol-3-yl)pyridinium bromide |
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Formula | C21 H16 Br N3 O2 |
Calculated formula | C21 H16 Br N3 O2 |
SMILES | [Br-].O=N(=O)c1ccc(c2[nH]cc(c2[n+]2ccccc2)c2ccccc2)cc1 |
Title of publication | A novel strategy for the synthesis of 3-(N-heteryl)pyrrole derivatives. |
Authors of publication | Khlebnikov, Alexander F.; Golovkina, Maria V.; Novikov, Mikhail S.; Yufit, Dmitry S. |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 14 |
Pages of publication | 3768 - 3771 |
a | 7.6877 ± 0.0003 Å |
b | 18.9804 ± 0.0006 Å |
c | 12.6305 ± 0.0004 Å |
α | 90° |
β | 91.18 ± 0.02° |
γ | 90° |
Cell volume | 1842.6 ± 0.11 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 5 |
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 | 0.0393 |
Residual factor for significantly intense reflections | 0.0286 |
Weighted residual factors for significantly intense reflections | 0.0709 |
Weighted residual factors for all reflections included in the refinement | 0.0758 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1508313.html
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