Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7152829
Preview

Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7152829.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H10 Br Cl0 N3 S |
---|---|
Calculated formula | C16 H10 Br N3 S |
SMILES | Brc1ccc(c2c(c3ccccc3)sc3ncnn23)cc1 |
Title of publication | Cu-catalyzed direct C-H bond functionalization: a regioselective protocol to 5-aryl thiazolo[3,2-b]-1,2,4-triazoles. |
Authors of publication | Xie, Zengyang; Zhu, Xiaojun; Guan, Yangfan; Zhu, Dunru; Hu, Hongwen; Lin, Chen; Pan, Yi; Jiang, Juli; Wang, Leyong |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2013 |
Journal volume | 11 |
Journal issue | 8 |
Pages of publication | 1390 - 1398 |
a | 6.3583 ± 0.001 Å |
b | 11.9472 ± 0.0018 Å |
c | 19.211 ± 0.003 Å |
α | 90° |
β | 91.318 ± 0.002° |
γ | 90° |
Cell volume | 1459 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0539 |
Residual factor for significantly intense reflections | 0.0357 |
Weighted residual factors for significantly intense reflections | 0.0857 |
Weighted residual factors for all reflections included in the refinement | 0.0917 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7152829.html
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.