Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516770
Preview
| Coordinates | 4516770.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | azide_3f |
|---|---|
| Chemical name | azide_3f |
| Formula | C15 H23 N3 O3 |
| Calculated formula | C15 H23 N3 O3 |
| SMILES | [C@@]12(CC[C@@]([C@@H]3[C@@H]2[C@H]([C@H](C(=O)O3)C)CC[C@H]1C)(C)O)N=N#N |
| Title of publication | Late Stage Azidation of Complex Molecules. |
| Authors of publication | Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F. |
| Journal of publication | ACS central science |
| Year of publication | 2016 |
| Journal volume | 2 |
| Journal issue | 10 |
| Pages of publication | 715 - 724 |
| a | 10.1594 ± 0.0005 Å |
| b | 6.5226 ± 0.0003 Å |
| c | 11.7589 ± 0.0005 Å |
| α | 90° |
| β | 100.773 ± 0.003° |
| γ | 90° |
| Cell volume | 765.48 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239526 (current) | 2019-11-24 | cif/ Adding structures of 4516770 via cif-deposit CGI script. |
4516770.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.