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Information card for entry 1554812
Preview
| Coordinates | 1554812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H32 F N3 O7 |
|---|---|
| Calculated formula | C36 H32 F N3 O7 |
| SMILES | Fc1cc2[C@@]3([C@H]4Oc5c(C(=O)[C@@H]4C[C@@]4([C@@H]3C(=O)OC(C)(C)C)C(=O)N(N=C4C)c3ccccc3)cccc5)C(=O)N(c2cc1)C(=O)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 | 11.7466 ± 0.0001 Å |
| b | 12.2636 ± 0.0002 Å |
| c | 22.7319 ± 0.0002 Å |
| α | 90° |
| β | 93.091 ± 0.001° |
| γ | 90° |
| Cell volume | 3269.89 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
1554812.cif |
| 238133 | 2019-11-24 | cif/ Adding structures of 1554811, 1554812 via cif-deposit CGI script. |
1554812.cif |
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Users of the data should acknowledge the original authors of the
structural data.