Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518767
Preview
| Coordinates | 1518767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H11 Br N6 O3 |
|---|---|
| Calculated formula | C16 H11 Br N6 O3 |
| SMILES | Brc1ccc(C(=O)OCC(N=N#N)(N=N#N)C(=O)c2ccccc2)cc1 |
| Title of publication | Regioselective Iodoazidation of Alkynes: Synthesis of α,α-Diazidoketones |
| Authors of publication | Okamoto, Noriko; Sueda, Takuya; Minami, Hideki; Miwa, Yoshihisa; Yanada, Reiko |
| Journal of publication | Organic Letters |
| Year of publication | 2015 |
| Pages of publication | 150226085504000 |
| a | 17.554 ± 0.005 Å |
| b | 6.445 ± 0.0019 Å |
| c | 15.846 ± 0.004 Å |
| α | 90° |
| β | 111.672 ± 0.015° |
| γ | 90° |
| Cell volume | 1666 ± 0.8 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 significantly intense reflections | 0.0373 |
| Weighted residual factors for all reflections included in the refinement | 0.0246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.197 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518767.cif |
| 132519 | 2015-02-27 | cif/ Adding structures of 1518767 via cif-deposit CGI script. |
1518767.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.