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Information card for entry 1554811
Preview
| Coordinates | 1554811.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H30 N2 O7 |
|---|---|
| Calculated formula | C34 H30 N2 O7 |
| SMILES | O(C(=O)[C@H]1[C@@]2(C(=O)N(N=C2C)c2ccccc2)C[C@H]2C(=O)c3c(O[C@@H]2[C@]21c1c(OC2=O)cccc1)cccc3)C(C)(C)C |
| Title of publication | A bifunctional pyrazolone–chromone synthon directed organocatalytic double Michael cascade reaction: forging five stereocenters in structurally diverse hexahydroxanthones |
| Authors of publication | Liu, Xiong-Li; Zuo, Xiong; Wang, Jun-Xin; Chang, Shun-qin; Wei, Qi-Di; Zhou, Ying |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 1485 |
| a | 9.7212 ± 0.0001 Å |
| b | 10.3208 ± 0.0001 Å |
| c | 28.5171 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2861.14 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554811.cif |
| 238133 | 2019-11-24 | cif/ Adding structures of 1554811, 1554812 via cif-deposit CGI script. |
1554811.cif |
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Users of the data should acknowledge the original authors of the
structural data.