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Information card for entry 4129332
Preview
| Coordinates | 4129332.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 Br O3 S |
|---|---|
| Calculated formula | C23 H19 Br O3 S |
| SMILES | Brc1ccc(S(=O)(=O)OC[C@H]2c3ccccc3C=C[C@@H]2c2ccccc2)cc1 |
| Title of publication | Enantioselective synthesis of 1,2-dihydronaphthalene-1-carbaldehydes by addition of boronates to isochromene acetals catalyzed by tartaric acid. |
| Authors of publication | Luan, Yi; Barbato, Keith S.; Moquist, Philip N.; Kodama, Tomohiro; Schaus, Scott E. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 9 |
| Pages of publication | 3233 - 3236 |
| a | 13.2436 ± 0.0014 Å |
| b | 9.5398 ± 0.0011 Å |
| c | 16.2198 ± 0.0018 Å |
| α | 90° |
| β | 93.458 ± 0.005° |
| γ | 90° |
| Cell volume | 2045.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129332.cif |
| 240067 | 2019-11-25 | cif/ Adding structures of 4129332 via cif-deposit CGI script. |
4129332.cif |
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Users of the data should acknowledge the original authors of the
structural data.