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Information card for entry 4130247
Preview
| Coordinates | 4130247.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H11 N O4 |
|---|---|
| Calculated formula | C14 H11 N O4 |
| SMILES | O1C(=O)C=C[C@@H]1CCN1C(=O)c2c(C1=O)cccc2 |
| Title of publication | A Chiral Electrophilic Selenium Catalyst for Highly Enantioselective Oxidative Cyclization. |
| Authors of publication | Kawamata, Yu; Hashimoto, Takuya; Maruoka, Keiji |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 16 |
| Pages of publication | 5206 - 5209 |
| a | 5.7277 ± 0.0003 Å |
| b | 6.9124 ± 0.0004 Å |
| c | 15.0468 ± 0.0009 Å |
| α | 90° |
| β | 97.42 ± 0.004° |
| γ | 90° |
| Cell volume | 590.75 ± 0.06 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0613 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130247.cif |
| 240749 | 2019-11-25 | cif/ Adding structures of 4130247 via cif-deposit CGI script. |
4130247.cif |
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Users of the data should acknowledge the original authors of the
structural data.