Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4088269
Preview
| Coordinates | 4088269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H26 N Na O |
|---|---|
| Calculated formula | C18 H26 N Na O |
| SMILES | C([N-]\C=C(\C)CCC)(=C)c1ccccc1.[Na+].O1CCCC1 |
| Title of publication | The Strange Case of Sodium (S)-N-α-(Methylbenzyl)allylamide: Anion Rearrangement, Decomposition, and a Peculiar Propyl Addition |
| Authors of publication | Border, Emily C.; Koutsaplis, Magdaline; Andrews, Philip C. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 3 |
| Pages of publication | 303 |
| a | 12.072 ± 0.002 Å |
| b | 17.469 ± 0.004 Å |
| c | 8.7466 ± 0.0017 Å |
| α | 90° |
| β | 109.19 ± 0.03° |
| γ | 90° |
| Cell volume | 1742 ± 0.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1488 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237429 (current) | 2019-11-24 | cif/ Adding structures of 4088269 via cif-deposit CGI script. |
4088269.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.