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Information card for entry 4129861
Preview
| Coordinates | 4129861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 Cl N O3 |
|---|---|
| Calculated formula | C12 H12 Cl N O3 |
| SMILES | C1(=O)Cc2c(ccc3c2[C@@](CO3)(C)N1OC)Cl |
| Title of publication | Enantioselective Rh-Catalyzed Carboacylation of C═N Bonds via C-C Activation of Benzocyclobutenones. |
| Authors of publication | Deng, Lin; Xu, Tao; Li, Hongbo; Dong, Guangbin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 1 |
| Pages of publication | 369 - 374 |
| a | 8.7567 ± 0.0012 Å |
| b | 7.246 ± 0.001 Å |
| c | 9.0118 ± 0.0014 Å |
| α | 90° |
| β | 96.915 ± 0.007° |
| γ | 90° |
| Cell volume | 567.65 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0209 |
| Residual factor for significantly intense reflections | 0.0207 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4129861.cif |
| 240513 | 2019-11-25 | cif/ Adding structures of 4129861 via cif-deposit CGI script. |
4129861.cif |
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Users of the data should acknowledge the original authors of the
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