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Information card for entry 4120465
Preview
| Coordinates | 4120465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H27 Cl N2 O3 |
|---|---|
| Calculated formula | C24 H27 Cl N2 O3 |
| SMILES | C1(=O)C[C@@H](C(C)C)N2[C@H](C[C@@](CC(=O)OC)(c3ccc(cc3)Cl)N12)c1ccccc1.C1(=O)C[C@H](C(C)C)N2[C@@H](C[C@](CC(=O)OC)(c3ccc(cc3)Cl)N12)c1ccccc1 |
| Title of publication | N-heterocyclic carbene-catalyzed [3+4] cycloaddition and kinetic resolution of azomethine imines. |
| Authors of publication | Wang, Ming; Huang, Zhijian; Xu, Jianfeng; Chi, Yonggui Robin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 4 |
| Pages of publication | 1214 - 1217 |
| a | 8.7207 ± 0.0005 Å |
| b | 11.0415 ± 0.0006 Å |
| c | 12.0957 ± 0.0008 Å |
| α | 76.6178 ± 0.0019° |
| β | 77.387 ± 0.002° |
| γ | 85.038 ± 0.002° |
| Cell volume | 1104.93 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0743 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120465.cif |
| 178981 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/04. |
4120465.cif |
| 106500 | 2014-03-15 | cif/ Adding structures of 4120465 via cif-deposit CGI script. |
4120465.cif |
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Users of the data should acknowledge the original authors of the
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