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Information card for entry 4024688
Preview
| Coordinates | 4024688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | benzyl (S)-6-(((S)-2-oxooxazolidin-4-yl)methyl)-1,4,5,6- tetrahydropyrimidin-2-ylcarbamate |
|---|---|
| Formula | C16 H20 N4 O4 |
| Calculated formula | C16 H20 N4 O4 |
| SMILES | O(Cc1ccccc1)C(=O)NC1=NCC[C@H](N1)C[C@H]1COC(=O)N1 |
| Title of publication | Total Synthesis and Absolute Configuration of the Natural Amino Acid Tetrahydrolathyrine |
| Authors of publication | Meryem Benohoud; Loïc Leman; Silvia H. Cardoso; Pascal Retailleau; Philippe Dauban; Josiane Thierry; Robert H. Dodd |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 5331 - 5336 |
| a | 5.886 ± 0.002 Å |
| b | 12.116 ± 0.005 Å |
| c | 23.233 ± 0.005 Å |
| α | 90° |
| β | 94.828 ± 0.005° |
| γ | 90° |
| Cell volume | 1651 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0944 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178425 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/46. |
4024688.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024688.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024688.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024688.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024688.cif |
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