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Information card for entry 1504774
Preview
| Coordinates | 1504774.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (S)-1-(1,3-dioxoisoindolin-2-yl)-3, 4-dimethylcyclohex-3-enecarbaldehyde |
|---|---|
| Formula | C17 H17 N O3 |
| Calculated formula | C17 H17 N O3 |
| SMILES | O=C[C@@]1(N2C(=O)c3c(C2=O)cccc3)CC(=C(CC1)C)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 | 18.719 ± 0.004 Å |
| b | 7.5043 ± 0.0015 Å |
| c | 20.494 ± 0.004 Å |
| α | 90° |
| β | 98.693 ± 0.004° |
| γ | 90° |
| Cell volume | 2845.8 ± 1 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0649 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
1504774.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. |
1504774.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504774.cif |
| 42353 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504774 via cif-deposit CGI script. |
1504774.cif |
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Users of the data should acknowledge the original authors of the
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