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Information card for entry 1504773
Preview
| Coordinates | 1504773.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-((R)-1-phenylethyl)-2-(4,5,6,7-tetrafluoro-1, 3-dioxoisoindolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide |
|---|---|
| Formula | C24 H18 F4 N2 O3 |
| Calculated formula | C24 H18 F4 N2 O3 |
| SMILES | O=C([C@@]1(N2C(=O)c3c(C2=O)c(F)c(c(F)c3F)F)[C@@H]2C[C@H](C1)C=C2)N[C@@H](c1ccccc1)C |
| Title of publication | Organocatalytic enantioselective Diels-Alder reaction of dienes with alpha-(N,N-Diacylamino)acroleins. |
| Authors of publication | Ishihara, Kazuaki; Nakano, Kazuhiko; Akakura, Matsujiro |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 13 |
| Pages of publication | 2893 - 2896 |
| a | 17.532 ± 0.005 Å |
| b | 17.532 ± 0.005 Å |
| c | 14.212 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4368 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 80 |
| Hermann-Mauguin space group symbol | I 41 |
| Hall space group symbol | I 4bw |
| Residual factor for all reflections | 0.0478 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504773.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504773.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504773.cif |
| 42352 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504773 via cif-deposit CGI script. |
1504773.cif |
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