Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4515833
Preview
| Coordinates | 4515833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H8 Br N3 O |
|---|---|
| Calculated formula | C12 H8 Br N3 O |
| SMILES | Brc1c2[nH]c(=O)cc(n2nc1)c1ccccc1 |
| Title of publication | A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones. |
| Authors of publication | Schmitt, Daniel C.; Niljianskul, Nootaree; Sach, Neal W.; Trujillo, John I. |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 5 |
| Pages of publication | 256 - 260 |
| a | 3.9214 ± 0.0003 Å |
| b | 11.8486 ± 0.001 Å |
| c | 13.0394 ± 0.0011 Å |
| α | 63.424 ± 0.002° |
| β | 86.421 ± 0.002° |
| γ | 87.903 ± 0.002° |
| Cell volume | 540.76 ± 0.08 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0207 |
| Residual factor for significantly intense reflections | 0.0205 |
| Weighted residual factors for significantly intense reflections | 0.0526 |
| Weighted residual factors for all reflections included in the refinement | 0.0527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225933 (current) | 2019-11-10 | cif/ Adding structures of 4515833 via cif-deposit CGI script. |
4515833.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.