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Information card for entry 4121145
Preview
| Coordinates | 4121145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N O3 |
|---|---|
| Calculated formula | C19 H17 N O3 |
| SMILES | C1(=O)[C@@]2(c3ccccc3N1Cc1ccccc1)[C@@H](CC(=O)O2)C.C1(=O)[C@]2(c3ccccc3N1Cc1ccccc1)[C@H](CC(=O)O2)C |
| Title of publication | Ruthenium-Catalyzed Hydrohydroxyalkylation of Acrylates with Diols and α-Hydroxycarbonyl Compounds To Form Spiro- and α-Methylene-γ-butyrolactones |
| Authors of publication | Emma L. McInturff; Jeffrey Mowat; Andrew R. Waldeck; Michael J. Krische |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 17230 - 17235 |
| a | 8.439 ± 0.003 Å |
| b | 10.083 ± 0.003 Å |
| c | 10.84 ± 0.004 Å |
| α | 110.886 ± 0.007° |
| β | 103.153 ± 0.007° |
| γ | 104.036 ± 0.008° |
| Cell volume | 784.3 ± 0.5 Å3 |
| Cell temperature | 181 ± 2 K |
| Ambient diffraction temperature | 181 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71075 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. |
4121145.cif |
| 179013 | 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 4/12/11. |
4121145.cif |
| 107320 | 2014-03-18 | cif/ Adding structures of 4121145 via cif-deposit CGI script. |
4121145.cif |
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Users of the data should acknowledge the original authors of the
structural data.