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Information card for entry 7112513
Preview
| Coordinates | 7112513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tetrahydrofuran-3-yl 4-(5-((3-cyanopyridin-4-yl) methoxy)pyrimidin-2-yl)piperazine-1-carboxylate |
|---|---|
| Formula | C20 H22 N6 O4 |
| Calculated formula | C20 H22 N6 O4 |
| SMILES | O(c1cnc(N2CCN(C(=O)OC3COCC3)CC2)nc1)Cc1c(cncc1)C#N |
| Title of publication | Optimisation of aqueous solubility in a series of G protein coupled receptor 119 (GPR119) agonists |
| Authors of publication | Scott, James S.; Birch, Alan M.; Brocklehurst, Katy J.; Brown, Hayley S.; Goldberg, Kristin; Groombridge, Sam D.; Hudson, Julian A.; Leach, Andrew G.; MacFaul, Philip A.; McKerrecher, Darren; Poultney, Ruth; Schofield, Paul; Svensson, Per H. |
| Journal of publication | MedChemComm |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 95 |
| a | 5.2885 ± 0.0007 Å |
| b | 11.2227 ± 0.0015 Å |
| c | 16.881 ± 0.002 Å |
| α | 85.165 ± 0.006° |
| β | 83.895 ± 0.006° |
| γ | 76.853 ± 0.005° |
| Cell volume | 968.2 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0742 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208161 (current) | 2018-06-07 | cif/7/ Updating space group information in entries 7003375, 7020762, 7100557, 7100808, 7101046, 7101291, 7101295, 7101296, 7101525, 7112513. |
7112513.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. |
7112513.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7112513.cif |
| 110368 | 2014-04-18 | cif/ Adding structures of 7112513 via cif-deposit CGI script. |
7112513.cif |
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Users of the data should acknowledge the original authors of the
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