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Information card for entry 1507829
Preview
| Coordinates | 1507829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 Br N O6 |
|---|---|
| Calculated formula | C13 H14 Br N O6 |
| SMILES | Brc1ccc(c(c1)C(=O)OCOCCOC=O)NC(=O)C |
| Title of publication | Unexpected copper-catalyzed aerobic oxidative cleavage of C(sp3)-C(sp3) bond of glycol ethers. |
| Authors of publication | Liu, Zhong-Quan; Zhao, Lixing; Shang, Xiaojie; Cui, Zili |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3218 - 3221 |
| a | 4.361 ± 0.005 Å |
| b | 20.93 ± 0.02 Å |
| c | 16.962 ± 0.019 Å |
| α | 90° |
| β | 95.511 ± 0.013° |
| γ | 90° |
| Cell volume | 1541 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1292 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1507829.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507829.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. |
1507829.cif |
| 113521 | 2014-05-12 | cif/ Updating files of 1507829 Original log message: Adding full bibliography for 1507829.cif. |
1507829.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507829.cif |
| 62317 | 2012-07-07 | cif/ Adding structures of 1507829 via cif-deposit CGI script. |
1507829.cif |
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Users of the data should acknowledge the original authors of the
structural data.