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Information card for entry 4024462
Preview
| Coordinates | 4024462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound ec546 |
|---|---|
| Formula | C18 H26 N2 O6 |
| Calculated formula | C18 H26 N2 O6 |
| SMILES | C1(=CN(C(CN1C(=O)OC(C)(C)C)O)Cc1ccccc1)C(=O)OC.O |
| Title of publication | Nucleophilic Addition onto Methyl-4H-1,4-oxazine-3-carboxylate Moiety: Short Access to 1,4-Diazine Privileged Substructures |
| Authors of publication | Elise Claveau; Isabelle Gillaizeau; Justyna Kalinowska-Tluscik; Pascal Bouyssou; Gérard Coudert |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 2911 - 2914 |
| a | 14.2955 ± 0.0004 Å |
| b | 8.3964 ± 0.0002 Å |
| c | 16.824 ± 0.0005 Å |
| α | 90° |
| β | 105.47 ± 0.0012° |
| γ | 90° |
| Cell volume | 1946.24 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.11 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.139 |
| Weighted residual factors for all reflections included in the refinement | 0.1605 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178423 (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 4/02/44. |
4024462.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024462.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024462.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. |
4024462.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. |
4024462.cif |
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