Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4024810
Preview
| Coordinates | 4024810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H21 N O |
|---|---|
| Calculated formula | C19 H21 N O |
| SMILES | O1[C@H]2[C@@H]1[C@@H](N(Cc1ccccc1)Cc1ccccc1)CC2.O1[C@@H]2[C@H]1[C@H](N(Cc1ccccc1)Cc1ccccc1)CC2 |
| 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 | 12.444 ± 0.003 Å |
| b | 7.8733 ± 0.0016 Å |
| c | 16.766 ± 0.003 Å |
| α | 90° |
| β | 109.74 ± 0.03° |
| γ | 90° |
| Cell volume | 1546.1 ± 0.6 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0924 |
| Residual factor for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections | 0.2139 |
| Weighted residual factors for significantly intense reflections | 0.2139 |
| Weighted residual factors for all reflections included in the refinement | 0.2139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9083 |
| 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. |
4024810.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024810.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024810.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. |
4024810.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. |
4024810.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.