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Information card for entry 7112575
Preview
| Coordinates | 7112575.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-((2-(4-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2- methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile |
|---|---|
| Chemical name | 4-((2-(4-(5-(difluoromethyl)-1,2,4- oxadiazol-3-yl)-2-methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile |
| Formula | C19 H18 F2 N8 O2 |
| Calculated formula | C19 H18 F2 N8 O2 |
| SMILES | c1(c(cncc1)C#N)COc1cnc(nc1)N1CCN(C[C@H]1C)c1nc(C(F)F)on1 |
| Title of publication | Oxadiazole isomers: all bioisosteres are not created equal |
| Authors of publication | Goldberg, Kristin; Groombridge, Sam; Hudson, Julian; Leach, Andrew G.; MacFaul, Philip A.; Pickup, Adrian; Poultney, Ruth; Scott, James S.; Svensson, Per H.; Sweeney, Joseph |
| Journal of publication | MedChemComm |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 5 |
| Pages of publication | 600 |
| a | 6.8535 ± 0.0017 Å |
| b | 11.759 ± 0.003 Å |
| c | 24.167 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1947.6 ± 0.9 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112575.cif |
| 180239 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112575.cif |
| 111090 | 2014-04-20 | cif/ Adding structures of 7112574, 7112575 via cif-deposit CGI script. |
7112575.cif |
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Users of the data should acknowledge the original authors of the
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