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Information card for entry 7156643
Preview
| Coordinates | 7156643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-3-(4-bromophenyl)isobenzofuran-1(3H)-one |
|---|---|
| Formula | C14 H9 Br O2 |
| Calculated formula | C14 H9 Br O2 |
| Title of publication | Catalytic asymmetric synthesis of 3-aryl phthalides enabled by arylation-lactonization of 2-formylbenzoates. |
| Authors of publication | Carlos, Andressa M. M.; Stieler, Rafael; Lüdtke, Diogo S |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2019 |
| Journal volume | 17 |
| Journal issue | 2 |
| Pages of publication | 283 - 289 |
| a | 6.1663 ± 0.0003 Å |
| b | 11.1767 ± 0.0006 Å |
| c | 16.5802 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1142.69 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0189 |
| Residual factor for significantly intense reflections | 0.0188 |
| Weighted residual factors for significantly intense reflections | 0.0492 |
| Weighted residual factors for all reflections included in the refinement | 0.0492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7156643.cif |
| 212996 | 2019-01-11 | cif/ Adding structures of 7156643 via cif-deposit CGI script. |
7156643.cif |
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Users of the data should acknowledge the original authors of the
structural data.