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Information card for entry 4514019
Preview
| Coordinates | 4514019.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H12 N4 O |
|---|---|
| Calculated formula | C17 H12 N4 O |
| SMILES | Oc1ccc(n2nnc(c2)c2nc3c(cc2)cccc3)cc1 |
| Title of publication | Systematic Study of Effects of Structural Modifications on the Aqueous Solubility of Drug-like Molecules. |
| Authors of publication | Cisneros, José A; Robertson, Michael J.; Mercado, Brandon Q.; Jorgensen, William L. |
| Journal of publication | ACS medicinal chemistry letters |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 124 - 127 |
| a | 28.608 ± 0.004 Å |
| b | 4.4122 ± 0.0005 Å |
| c | 10.491 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1324.2 ± 0.3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1207 |
| Residual factor for significantly intense reflections | 0.086 |
| Weighted residual factors for significantly intense reflections | 0.2092 |
| Weighted residual factors for all reflections included in the refinement | 0.2421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191234 (current) | 2017-02-03 | cif/ Adding structures of 4514019 via cif-deposit CGI script. |
4514019.cif |
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Users of the data should acknowledge the original authors of the
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