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Information card for entry 4515834
Preview
| Coordinates | 4515834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H14 F3 N3 O |
|---|---|
| Calculated formula | C20 H14 F3 N3 O |
| SMILES | FC(F)(F)c1nn2c(c3ccccc3)cc(=O)[nH]c2c1c1ccc(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 | 10.0456 ± 0.0008 Å |
| b | 7.8337 ± 0.0006 Å |
| c | 21.6495 ± 0.0016 Å |
| α | 90° |
| β | 100.829 ± 0.003° |
| γ | 90° |
| Cell volume | 1673.4 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225934 (current) | 2019-11-10 | cif/ Adding structures of 4515834 via cif-deposit CGI script. |
4515834.cif |
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Users of the data should acknowledge the original authors of the
structural data.