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Information card for entry 1542632
Preview
| Coordinates | 1542632.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H15 Br O4 |
|---|---|
| Calculated formula | C19 H15 Br O4 |
| SMILES | Brc1ccc(cc1)C(=O)C[C@H]1[C@@H]2[C@H](OC1=O)Oc1c(C2)cccc1 |
| Title of publication | Substrate-Controlled, One-Pot Synthesis: Access to Chiral Chroman-2-one and Polycyclic Derivatives. |
| Authors of publication | Sun, Xue-Li; Chen, Ying-Han; Zhu, Dan-Yang; Zhang, Yan; Liu, Yan-Kai |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 4 |
| Pages of publication | 864 - 867 |
| a | 10.8044 ± 0.0014 Å |
| b | 6.7767 ± 0.0008 Å |
| c | 12.3031 ± 0.0014 Å |
| α | 90° |
| β | 113.354 ± 0.015° |
| γ | 90° |
| Cell volume | 827 ± 0.2 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 | 0.0783 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1378 |
| Weighted residual factors for all reflections included in the refinement | 0.1759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542632.cif |
| 177288 | 2016-03-04 | cif/ Adding structures of 1542632 via cif-deposit CGI script. |
1542632.cif |
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Users of the data should acknowledge the original authors of the
structural data.