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Information card for entry 4106972
Preview
| Coordinates | 4106972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 6-Bromo-2,3-dimethoxyphenol |
|---|---|
| Formula | C8 H9 Br O3 |
| Calculated formula | C8 H9 Br O3 |
| SMILES | Brc1ccc(OC)c(c1O)OC |
| Title of publication | Total Synthesis of (±)-Streptonigrin: De Novo Construction of a Pentasubstituted Pyridine using Ring-Closing Metathesis |
| Authors of publication | Donohoe, Timothy J.; Jones, Christopher R.; Barbosa, Luiz C. A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Journal issue | 41 |
| Pages of publication | 16418 - 16421 |
| a | 9.2095 ± 0.0004 Å |
| b | 11.1209 ± 0.0004 Å |
| c | 9.1577 ± 0.0003 Å |
| α | 90° |
| β | 110.026 ± 0.0015° |
| γ | 90° |
| Cell volume | 881.2 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.0309 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for all reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.0609 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210874 (current) | 2018-09-12 | cif/4/ Adding the _chemical_name_systematic data item in entries 4106972-4106973, 4121884. |
4106972.cif |
| 210873 | 2018-09-12 | cif/4/ Updating bibliography in entries 4106972-4106973, 4121884. Marking entry 4121884 as a duplicate of entry 4106973. |
4106972.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4106972.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4106972.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106972.cif |
| 54502 | 2012-04-27 | cif/ Adding structures of 4106972 via cif-deposit CGI script. |
4106972.cif |
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Users of the data should acknowledge the original authors of the
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