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Information card for entry 4024814
Preview
| Coordinates | 4024814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H27 N O5 S |
|---|---|
| Calculated formula | C22 H27 N O5 S |
| SMILES | S(=O)(=O)(O[C@H]1[C@@H](N(Cc2ccccc2)Cc2ccccc2)CC[C@@H]1OC(=O)C)C.S(=O)(=O)(O[C@@H]1[C@H](N(Cc2ccccc2)Cc2ccccc2)CC[C@H]1OC(=O)C)C |
| Title of publication | Ammonium-Directed Oxidation of Cyclic Allylic and Homoallylic Amines |
| Authors of publication | Christopher W. Bond; Alexander J. Cresswell; Stephen G. Davies; Ai M. Fletcher; Wataru Kurosawa; James A. Lee; Paul M. Roberts; Angela J. Russell; Andrew D. Smith; James E. Thomson |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 6735 - 6748 |
| a | 9.6265 ± 0.0002 Å |
| b | 7.4403 ± 0.0002 Å |
| c | 29.2042 ± 0.0007 Å |
| α | 90° |
| β | 90.7608 ± 0.0011° |
| γ | 90° |
| Cell volume | 2091.54 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1319 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for all reflections | 0.0951 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4024814.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024814.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024814.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. |
4024814.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. |
4024814.cif |
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