Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4126507
Preview
| Coordinates | 4126507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H15 N O |
|---|---|
| Calculated formula | C11 H15 N O |
| SMILES | C1CCC2(C=C(C(=O)C(=C2)C)C)N1 |
| Title of publication | Transition Metal Free C-N Bond Forming Dearomatizations and Aryl C-H Aminations by in Situ Release of a Hydroxylamine-Based Aminating Agent. |
| Authors of publication | Farndon, Joshua J.; Ma, Xiaofeng; Bower, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 8.8736 ± 0.0004 Å |
| b | 11.8772 ± 0.0006 Å |
| c | 9.0661 ± 0.0005 Å |
| α | 90° |
| β | 91.943 ± 0.003° |
| γ | 90° |
| Cell volume | 954.96 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.98 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126507.cif |
| 201468 | 2017-09-29 | cif/ Adding structures of 4126507 via cif-deposit CGI script. |
4126507.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.