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Information card for entry 4513657
Preview
| Coordinates | 4513657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H27 N O6 S |
|---|---|
| Calculated formula | C29 H27 N O6 S |
| SMILES | c1(ccccc1)[C@]1(C(=O)Oc2c([C@H]1C(=O)OCC)c1ccccc1n2S(=O)(=O)c1ccc(cc1)C)CC |
| Title of publication | Ligand Control of Diastereodivergency in Asymmetric Inverse Electron Demand Diels–Alder Reaction |
| Authors of publication | Hao, Xiaoyu; Lin, Lili; Tan, Fei; Yin, Chengkai; Liu, Xiaohua; Feng, Xiaoming |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 6052 |
| a | 12.1813 ± 0.0006 Å |
| b | 12.9222 ± 0.0005 Å |
| c | 16.9425 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2666.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0995 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513657.cif |
| 159577 | 2015-10-04 | cif/ Adding structures of 4513657 via cif-deposit CGI script. |
4513657.cif |
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Users of the data should acknowledge the original authors of the
structural data.