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Information card for entry 7118750
Preview
| Coordinates | 7118750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 Br2 O2 Se |
|---|---|
| Calculated formula | C14 H14 Br2 O2 Se |
| SMILES | [Se](Br)(Br)(c1ccc(OC)cc1)c1ccc(OC)cc1 |
| Title of publication | Organoselenium and DMAP co-catalysis: regioselective synthesis of medium-sized halolactones and bromooxepanes from unactivated alkenes. |
| Authors of publication | Verma, Ajay; Jana, Sadhan; Durga Prasad, Ch; Yadav, Abhimanyu; Kumar, Sangit |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 22 |
| Pages of publication | 4179 - 4182 |
| a | 7.8195 ± 0.0007 Å |
| b | 8.6185 ± 0.0008 Å |
| c | 11.8731 ± 0.0011 Å |
| α | 84.638 ± 0.004° |
| β | 85.762 ± 0.004° |
| γ | 75.567 ± 0.004° |
| Cell volume | 770.45 ± 0.12 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.129 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118750.cif |
| 182221 | 2016-04-20 | cif/7 Fixing Z values and formulae |
7118750.cif |
| 181527 | 2016-04-05 | cif/ Updating files of 7118747, 7118748, 7118749, 7118750, 7118751 Original log message: Adding full bibliography for 7118747--7118751.cif. |
7118750.cif |
| 176456 | 2016-02-16 | cif/ Adding structures of 7118747, 7118748, 7118749, 7118750, 7118751 via cif-deposit CGI script. |
7118750.cif |
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Users of the data should acknowledge the original authors of the
structural data.