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Information card for entry 4515835
Preview
| Coordinates | 4515835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H11 N3 O |
|---|---|
| Calculated formula | C13 H11 N3 O |
| SMILES | [nH]1c(=O)cc(n2nccc12)c1ccc(C)cc1 |
| 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 | 9.3064 ± 0.0006 Å |
| b | 9.4101 ± 0.0006 Å |
| c | 12.8642 ± 0.0008 Å |
| α | 90.662 ± 0.002° |
| β | 105.308 ± 0.002° |
| γ | 100.426 ± 0.002° |
| Cell volume | 1066.57 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225935 (current) | 2019-11-10 | cif/ Adding structures of 4515835 via cif-deposit CGI script. |
4515835.cif |
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Users of the data should acknowledge the original authors of the
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