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Information card for entry 7112511
Preview
| Coordinates | 7112511.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | AZ12408627 acetic acid solvate, Analysis Report AZ SBBG: 2005-39-301, DGAT1 project |
|---|---|
| Chemical name | (trans-4-{4-[({5-[(2,4,5-trifluorophenyl)amino]-1,3,4-oxadiazol-2-yl} carbonyl)amino]phenyl}cyclohexyl)acetic acid |
| Formula | C25 H25 F3 N4 O6 |
| Calculated formula | C25 H25 F3 N4 O6 |
| SMILES | Fc1c(Nc2oc(nn2)C(=O)Nc2ccc(cc2)C2CCC(CC2)CC(=O)O)cc(F)c(F)c1.O=C(O)C |
| Title of publication | Design and synthesis of a novel series of cyclohexyloxy-pyridyl derivatives as inhibitors of diacylglycerol acyl transferase 1 |
| Authors of publication | Plowright, Alleyn T.; Barton, Peter; Bennett, Stuart; Birch, Alan M.; Birtles, Susan; Buckett, Linda K.; Butlin, Roger J.; Davies, Robert D. M.; Ertan, Anne; Gutierrez, Pablo Morentin; Kemmitt, Paul D.; Leach, Andrew G.; Svensson, Per H.; Turnbull, Andrew V.; Waring, Michael J. |
| Journal of publication | MedChemComm |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 151 |
| a | 5.1885 ± 0.0005 Å |
| b | 11.4587 ± 0.001 Å |
| c | 21.469 ± 0.002 Å |
| α | 75.373 ± 0.005° |
| β | 86.058 ± 0.005° |
| γ | 83.124 ± 0.004° |
| Cell volume | 1225.2 ± 0.2 Å3 |
| Cell temperature | 200 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 | 0.1104 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180239 (current) | 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. |
7112511.cif |
| 110367 | 2014-04-18 | cif/ Adding structures of 7112511, 7112512 via cif-deposit CGI script. |
7112511.cif |
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