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Information card for entry 1529452
Preview
| Coordinates | 1529452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H7 Br I N |
|---|---|
| Calculated formula | C10 H7 Br I N |
| SMILES | c1cccn1c1ccc(c(c1)I)Br |
| Title of publication | Deproto-metallation of N-arylated pyrroles and indoles using a mixed lithium-zinc base and regioselectivity-computed CH acidity relationship. |
| Authors of publication | Messaoud, Mohamed Yacine Ameur; Bentabed-Ababsa, Ghenia; Hedidi, Madani; Derdour, Aïcha; Chevallier, Floris; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Picot, Laurent; Thiéry, Valérie; Roisnel, Thierry; Dorcet, Vincent; Mongin, Florence |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 11 |
| Pages of publication | 1475 - 1485 |
| a | 10.0665 ± 0.0005 Å |
| b | 5.9895 ± 0.0004 Å |
| c | 17.5155 ± 0.001 Å |
| α | 90° |
| β | 103.942 ± 0.003° |
| γ | 90° |
| Cell volume | 1024.96 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529452.cif |
| 160570 | 2015-10-06 | cif/ Updating files of 1529449, 1529450, 1529451, 1529452, 1529453 Original log message: Adding full bibliography for 1529449--1529453.cif. |
1529452.cif |
| 154796 | 2015-09-06 | cif/ Updating files of 1529449, 1529450, 1529451, 1529452, 1529453 Original log message: Adding full bibliography for 1529449--1529453.cif. |
1529452.cif |
| 153635 | 2015-08-25 | cif/ Adding structures of 1529449, 1529450, 1529451, 1529452, 1529453 via cif-deposit CGI script. |
1529452.cif |
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Users of the data should acknowledge the original authors of the
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