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Information card for entry 4106659
Preview
| Coordinates | 4106659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 Br N O6 |
|---|---|
| Calculated formula | C22 H22 Br N O6 |
| SMILES | Brc1ccc([C@H]2N[C@]([C@H]([C@H]2C(=O)OC)C(=O)OC)(C(=O)OC)c2ccccc2)cc1 |
| Title of publication | Binaphthol-Derived Bisphosphoric Acids Serve as Efficient Organocatalysts for Highly Enantioselective 1,3-Dipolar Cycloaddition of Azomethine Ylides to Electron-Deficient Olefins |
| Authors of publication | Long He; Xiao-Hua Chen; De-Nan Wang; Shi-Wei Luo; Wen-Quan Zhang; Jie Yu; Lei Ren; Liu-Zhu Gong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 13504 - 13518 |
| a | 9.175 ± 0.005 Å |
| b | 8.368 ± 0.005 Å |
| c | 14.289 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 100.801 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1077.6 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0253 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0583 |
| Weighted residual factors for all reflections included in the refinement | 0.0586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106659.cif |
| 178812 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66. |
4106659.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106659.cif |
| 53464 | 2012-04-20 | cif/ Adding structures of 4106659 via cif-deposit CGI script. |
4106659.cif |
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Users of the data should acknowledge the original authors of the
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