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Information card for entry 7118457
Preview
| Coordinates | 7118457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H33 Br N2 O7 |
|---|---|
| Calculated formula | C34 H33 Br N2 O7 |
| SMILES | Brc1ccc(C2=N[C@]([C@H]([C@]32c2c(N(C3=O)C(=O)OC(C)(C)C)cccc2)C(=O)OCC)(C(=O)OC)Cc2ccccc2)cc1 |
| Title of publication | Chiral phosphoric acid catalyzed enantioselective 1,3-dipolar cycloaddition reaction of azlactones. |
| Authors of publication | Zhang, Zhenhua; Sun, Wangsheng; Zhu, Gongming; Yang, Junxian; Zhang, Ming; Hong, Liang; Wang, Rui |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1377 - 1380 |
| a | 9.5019 ± 0.0006 Å |
| b | 10.4381 ± 0.001 Å |
| c | 18.819 ± 0.002 Å |
| α | 93.77 ± 0.009° |
| β | 102.375 ± 0.007° |
| γ | 116.062 ± 0.008° |
| Cell volume | 1610.3 ± 0.3 Å3 |
| Cell temperature | 293.78 ± 0.1 K |
| Ambient diffraction temperature | 293.78 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0973 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.729 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118457.cif |
| 174471 | 2016-01-15 | cif/ Adding structures of 7118457 via cif-deposit CGI script. |
7118457.cif |
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Users of the data should acknowledge the original authors of the
structural data.