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Information card for entry 4027135
Preview
| Coordinates | 4027135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C5 H3 Br O2 |
|---|---|
| Calculated formula | C5 H3 Br O2 |
| SMILES | Brc1ccc(=O)oc1 |
| Title of publication | Synthesis of Bromo-, Boryl-, and Stannyl-Functionalized 1,2-Bis(trimethylsilyl)benzenes via Diels-Alder or C-H Activation Reactions |
| Authors of publication | Christian Reus; Nai-Wei Liu; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 3518 - 3523 |
| a | 8.0278 ± 0.0006 Å |
| b | 6.1571 ± 0.0005 Å |
| c | 11.258 ± 0.0007 Å |
| α | 90° |
| β | 97.688 ± 0.006° |
| γ | 90° |
| Cell volume | 551.46 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0265 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0482 |
| Weighted residual factors for all reflections included in the refinement | 0.0496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027135.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. |
4027135.cif |
| 178450 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71. |
4027135.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4027135.cif |
| 81203 | 2013-04-14 | cif/ Adding structures of 4027135 via cif-deposit CGI script. |
4027135.cif |
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Users of the data should acknowledge the original authors of the
structural data.