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Information card for entry 7153648
Preview
| Coordinates | 7153648.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H15 Br O2 |
|---|---|
| Calculated formula | C17 H15 Br O2 |
| SMILES | Brc1ccc(C(=O)C[C@@H]2Oc3c(CC2)cccc3)cc1 |
| Title of publication | Asymmetric chroman synthesis via an intramolecular oxy-Michael addition by bifunctional organocatalysts. |
| Authors of publication | Miyaji, Ryota; Asano, Keisuke; Matsubara, Seijiro |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 119 - 122 |
| a | 9.3648 ± 0.0015 Å |
| b | 6.0541 ± 0.001 Å |
| c | 12.676 ± 0.002 Å |
| α | 90° |
| β | 90.287 ± 0.006° |
| γ | 90° |
| Cell volume | 718.7 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153648.cif |
| 180322 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/36. |
7153648.cif |
| 105755 | 2014-03-12 | cif/ Adding structures of 7153648 via cif-deposit CGI script. |
7153648.cif |
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Users of the data should acknowledge the original authors of the
structural data.