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Information card for entry 4032451
Preview
| Coordinates | 4032451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H19 Br O6 |
|---|---|
| Calculated formula | C18 H19 Br O6 |
| SMILES | Brc1ccc(cc1)C(C(=O)OC)C1=CCCC1(C(=O)OC)C(=O)OC |
| Title of publication | Synthesis of Six-Membered Carbo-/Heterocycles via Cascade Reaction of Alkynes and Diazo Compounds. |
| Authors of publication | Min, Junxiang; Xu, Guangyang; Sun, Jiangtao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 10 |
| Pages of publication | 5492 - 5498 |
| a | 8.465 ± 0.002 Å |
| b | 11.17 ± 0.003 Å |
| c | 11.577 ± 0.005 Å |
| α | 108.342 ± 0.007° |
| β | 104.039 ± 0.008° |
| γ | 106.454 ± 0.005° |
| Cell volume | 928 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0812 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1799 |
| Weighted residual factors for all reflections included in the refinement | 0.21 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032451.cif |
| 197458 | 2017-06-05 | cif/ Updating files of 4032451 Original log message: Adding full bibliography for 4032451.cif. |
4032451.cif |
| 195822 | 2017-04-28 | cif/ Adding structures of 4032451 via cif-deposit CGI script. |
4032451.cif |
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Users of the data should acknowledge the original authors of the
structural data.