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Information card for entry 4034602
Preview
| Coordinates | 4034602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H27 N3 O9 |
|---|---|
| Calculated formula | C31 H27 N3 O9 |
| SMILES | O1c2c(C(=O)[C@H]3[C@H]1[C@@H](N(=O)=O)[C@H](c1cccc(N(=O)=O)c1)[C@@]1(c4c(N(C(=O)OC(C)(C)C)C1=O)cccc4)C3)cccc2 |
| Title of publication | Organocatalytic Reaction of Chromone-Oxindole Synthon: Access to Chromanone-Based Spirocyclohexaneoxindoles with Five Adjacent Stereocenters. |
| Authors of publication | Zuo, Xiong; Liu, Xiong-Li; Wang, Jun-Xin; Yao, Yi-Ming; Zhou, Yan-You; Wei, Qi-Di; Gong, Yi; Zhou, Ying |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 6679 - 6688 |
| a | 7.5106 ± 0.0004 Å |
| b | 8.1242 ± 0.0003 Å |
| c | 46.103 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2813.1 ± 0.3 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 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 | 0.0708 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1729 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034602.cif |
| 223088 | 2019-11-04 | cif/ Adding structures of 4034602 via cif-deposit CGI script. |
4034602.cif |
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Users of the data should acknowledge the original authors of the
structural data.