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Information card for entry 1507037
Preview
| Coordinates | 1507037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C17 H15 Br O |
|---|---|
| Calculated formula | C17 H15 Br O |
| SMILES | Brc1ccc(cc1)C[C@H]1C=Cc2ccccc2[C@H]1O |
| Title of publication | Palladium-catalyzed enantioselective ring opening of oxabicyclic alkenes with organozinc halides. |
| Authors of publication | Li, Ming; Yan, Xiao-Xia; Hong, Wei; Zhu, Xia-Zhen; Cao, Bo-Xun; Sun, Jie; Hou, Xue-Long |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 16 |
| Pages of publication | 2833 - 2835 |
| a | 10.057 ± 0.003 Å |
| b | 5.0142 ± 0.0014 Å |
| c | 14.802 ± 0.004 Å |
| α | 90° |
| β | 102.739 ± 0.006° |
| γ | 90° |
| Cell volume | 728.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1153 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1446 |
| Weighted residual factors for all reflections included in the refinement | 0.1676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
| 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. |
1507037.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. |
1507037.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507037.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507037.cif |
| 51631 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507037 via cif-deposit CGI script. |
1507037.cif |
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Users of the data should acknowledge the original authors of the
structural data.