Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7151946
Preview
| Coordinates | 7151946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 3,5,6-Tribromo-N-methyl-1H-indole |
|---|---|
| Chemical name | 3,5,6-Tribromo-N-methyl-1H-indole |
| Formula | C9 H6 Br3 N |
| Calculated formula | C9 H6 Br3 N |
| SMILES | c1(c(cc2c(c1)n(cc2Br)C)Br)Br |
| Title of publication | Regioselective dibromination of methyl indole-3-carboxylate and application in the synthesis of 5,6-dibromoindoles. |
| Authors of publication | Parsons, Thomas B.; Ghellamallah, Cédric; Male, Louise; Spencer, Neil; Grainger, Richard S. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 14 |
| Pages of publication | 5021 - 5023 |
| a | 7.6033 ± 0.0004 Å |
| b | 8.0327 ± 0.0004 Å |
| c | 9.661 ± 0.0005 Å |
| α | 68.061 ± 0.003° |
| β | 66.835 ± 0.003° |
| γ | 73.873 ± 0.003° |
| Cell volume | 497.24 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0236 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0619 |
| Weighted residual factors for all reflections included in the refinement | 0.0621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151946.cif |
| 180305 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/19. |
7151946.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151946.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151946.cif |
| 23750 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7151942, 7151943, 7151944, 7151945, 7151946 via cif-deposit CGI script. |
7151946.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.