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Information card for entry 4507776
Preview
| Coordinates | 4507776.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 N O2 |
|---|---|
| Calculated formula | C13 H15 N O2 |
| SMILES | O1[C@@H]2CCCC[C@@H]2N(C1=O)c1ccccc1.O1[C@H]2CCCC[C@H]2N(C1=O)c1ccccc1 |
| Title of publication | Bimetallic Aluminum(salen) Catalyzed Synthesis of Oxazolidinones from Epoxides and Isocyanates |
| Authors of publication | Baronsky, Thilo; Beattie, Christopher; Harrington, Ross W.; Irfan, Reyhan; North, Michael; Osende, Javier G.; Young, Carl |
| Journal of publication | ACS Catalysis |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 790 |
| a | 6.5346 ± 0.0006 Å |
| b | 8.803 ± 0.0009 Å |
| c | 10.4461 ± 0.0011 Å |
| α | 85.089 ± 0.009° |
| β | 75.857 ± 0.009° |
| γ | 68.462 ± 0.009° |
| Cell volume | 542 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0597 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1801 |
| Weighted residual factors for all reflections included in the refinement | 0.1857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.191 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507776.cif |
| 179613 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77. |
4507776.cif |
| 85697 | 2013-05-07 | cif/ Adding structures of 4507776 via cif-deposit CGI script. |
4507776.cif |
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Users of the data should acknowledge the original authors of the
structural data.