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Information card for entry 1545323
Preview
| Coordinates | 1545323.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 O5 |
|---|---|
| Calculated formula | C18 H18 O5 |
| SMILES | O=C1Oc2c([C@H](C1)c1ccc(OC)cc1)c(OC)cc(OC)c2 |
| Title of publication | Asymmetric Synthesis of 4-Aryl-3,4-dihydrocoumarins by N-Heterocyclic Carbene Catalyzed Annulation of Phenols with Enals. |
| Authors of publication | Li, Guo-Tai; Li, Zhi-Ke; Gu, Qing; You, Shu-Li |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 6 |
| Pages of publication | 1318 - 1321 |
| a | 7.9588 ± 0.0009 Å |
| b | 5.6834 ± 0.0006 Å |
| c | 17.1239 ± 0.0019 Å |
| α | 90° |
| β | 90.062 ± 0.002° |
| γ | 90° |
| Cell volume | 774.57 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545323.cif |
| 194876 | 2017-04-04 | cif/ Updating files of 1545323 Original log message: Adding full bibliography for 1545323.cif. |
1545323.cif |
| 192668 | 2017-03-02 | cif/ Adding structures of 1545323 via cif-deposit CGI script. |
1545323.cif |
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Users of the data should acknowledge the original authors of the
structural data.