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Information card for entry 1516147
Preview
| Coordinates | 1516147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | ((1S,2R,4S)-2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol |
|---|---|
| Formula | C7 H9 Br O2 |
| Calculated formula | C7 H9 Br O2 |
| SMILES | OC[C@]1(Br)C[C@@H]2O[C@H]1C=C2 |
| Title of publication | An efficient synthesis strategy to the core structure of 6-5-6-5-6-membered epipolythiodiketopiperazines. |
| Authors of publication | Zipfel, Hannes F.; Carreira, Erick M. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 11 |
| Pages of publication | 2854 - 2857 |
| a | 17.8119 ± 0.0015 Å |
| b | 17.8119 ± 0.0015 Å |
| c | 6.2589 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1719.7 ± 0.2 Å3 |
| Cell temperature | 99.99 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0456 |
| Weighted residual factors for all reflections included in the refinement | 0.0467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516147.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. |
1516147.cif |
| 119314 | 2014-07-05 | cif/ Updating files of 1516147, 1516148, 1516149 Original log message: Adding full bibliography for 1516147--1516149.cif. |
1516147.cif |
| 113994 | 2014-05-20 | cif/ Adding structures of 1516147 via cif-deposit CGI script. |
1516147.cif |
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