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Information card for entry 4104129
Preview
| Coordinates | 4104129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 08237b |
|---|---|
| Formula | C12 H13 N O6 |
| Calculated formula | C12 H13 N O6 |
| SMILES | O1C(=O)[C@@H](O)[C@@H](O)[C@@H]1[C@H](c1ccccc1)CN(=O)=O |
| Title of publication | Direct Asymmetric Michael Addition to Nitroalkenes: Vinylogous Nucleophilicity under Dinuclear Zinc Catalysis |
| Authors of publication | Barry M. Trost; Julien Hitce |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 4572 - 4573 |
| a | 6.064 ± 0.0009 Å |
| b | 10.0246 ± 0.0015 Å |
| c | 19.24 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1169.6 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0337 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4104129.cif |
| 178787 | 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 4/10/41. |
4104129.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104129.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104129.cif |
| 28638 | 2011-10-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4104129 via cif-deposit CGI script. |
4104129.cif |
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Users of the data should acknowledge the original authors of the
structural data.