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Information card for entry 1508313
Preview
| Coordinates | 1508313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(2-(4-Nitrophenyl)-4-phenyl-1H-pyrrol-3-yl)pyridinium bromide |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508313.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508313.cif |
| 113541 | 2014-05-13 | cif/ Updating files of 1508313, 1508314, 1508315, 1508316 Original log message: Adding full bibliography for 1508313--1508316.cif. |
1508313.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508313.cif |
| 66298 | 2012-09-09 | cif/ Adding structures of 1508313, 1508314, 1508315, 1508316 via cif-deposit CGI script. |
1508313.cif |
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Users of the data should acknowledge the original authors of the
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