Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242159
Preview
| Coordinates | 2242159.cif |
|---|---|
| Structure factors | 2242159.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(1<i>H</i>-Benzotriazol-1-yl)-2-methylpropanamide |
|---|---|
| Formula | C10 H12 N4 O |
| Calculated formula | C10 H12 N4 O |
| SMILES | C(=O)(C(Cn1c2c(cccc2)nn1)C)N |
| Title of publication | Synthesis and crystal structures of three new benzotriazolylpropanamides |
| Authors of publication | Amenta, Donna S.; Liebing, Phil; Biero, Julia E.; Sherman, Robert J.; Gilje, John W.; Edelmann, Frank T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 880 - 885 |
| a | 7.3885 ± 0.0009 Å |
| b | 8.072 ± 0.001 Å |
| c | 9.2976 ± 0.0013 Å |
| α | 69.039 ± 0.012° |
| β | 89.498 ± 0.01° |
| γ | 75.915 ± 0.01° |
| Cell volume | 500.37 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0325 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199132 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242159, 2242160, 2242161 via cif-deposit CGI script. |
2242159.cif 2242159.hkl |
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.