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Information card for entry 7112512
Preview
| Coordinates | 7112512.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-(6-fluoro-5-(5-(2,4,5- trifluorophenylamino)-1,3,4-oxadiazole-2- carboxamido)pyridin-2-yloxy)cyclo- hexanecarboxylic acid |
|---|---|
| Formula | C21 H17 F4 N5 O5 |
| Calculated formula | C21 H17 F4 N5 O5 |
| SMILES | Fc1c(Nc2oc(nn2)C(=O)Nc2c(F)nc(OC3CCC(CC3)C(=O)O)cc2)cc(F)c(F)c1 |
| 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 | 29.7773 ± 0.0014 Å |
| b | 6.32 ± 0.0003 Å |
| c | 23.2587 ± 0.0011 Å |
| α | 90° |
| β | 100.671 ± 0.003° |
| γ | 90° |
| Cell volume | 4301.4 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0924 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208246 (current) | 2018-06-10 | cif/ Updating space group information in entries 1502857, 2015672, 2209206, 4325295, 4504389, 7020425, 7112512, 7206575. |
7112512.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. |
7112512.cif |
| 110367 | 2014-04-18 | cif/ Adding structures of 7112511, 7112512 via cif-deposit CGI script. |
7112512.cif |
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