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Information card for entry 1554958
Preview
| Coordinates | 1554958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H23 N O5 S |
|---|---|
| Calculated formula | C27 H23 N O5 S |
| SMILES | S(=O)(=O)(N1[C@H]2[C@](OC(=O)C2)([C@@H](c2ccccc2)c2oc3ccccc3c12)C)c1ccc(C)cc1 |
| Title of publication | Organocatalytic enantioselective direct vinylogous Michael addition of γ-substituted deconjugate butenolides to azadienes |
| Authors of publication | Lin, Wei; Lin, Xiao; Cheng, Yuyu; Chang, Xiaoyong; Zhou, San; Li, Pengfei; Li, Wenjun |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2452 |
| a | 10.0757 ± 0.0011 Å |
| b | 10.4448 ± 0.0009 Å |
| c | 10.8094 ± 0.0012 Å |
| α | 90° |
| β | 92.786 ± 0.003° |
| γ | 90° |
| Cell volume | 1136.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0293 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554958.cif |
| 238238 | 2019-11-24 | cif/ Adding structures of 1554957, 1554958 via cif-deposit CGI script. |
1554958.cif |
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Users of the data should acknowledge the original authors of the
structural data.