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Information card for entry 7117832
Preview
| Coordinates | 7117832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H21 Br O3 |
|---|---|
| Calculated formula | C18 H21 Br O3 |
| SMILES | Brc1ccc([C@@H]2C[C@@H]3C(=C(O[C@@H]4OCCC[C@H]34)CO)C2)cc1 |
| Title of publication | A highly enantioselective, organocatalytic [3+2]-cycloannulation reaction towards the de novo-synthesis of 1-cyclopentenyl-alpha-keto esters |
| Authors of publication | Pradeep R. Nareddy; Christoph Schneider |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 14797 |
| a | 9.2717 ± 0.0002 Å |
| b | 5.6343 ± 0.0001 Å |
| c | 15.8631 ± 0.0003 Å |
| α | 90° |
| β | 100.448 ± 0.002° |
| γ | 90° |
| Cell volume | 814.94 ± 0.03 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0424 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.0675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117832.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117832.cif |
| 158279 | 2015-09-24 | cif/ Adding structures of 7117832 via cif-deposit CGI script. |
7117832.cif |
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Users of the data should acknowledge the original authors of the
structural data.