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Information card for entry 8106999
Preview
| Coordinates | 8106999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H20 F2 N4 O3 S |
|---|---|
| Calculated formula | C17 H20 F2 N4 O3 S |
| Title of publication | This molecule targets at type 2 diabetes - a single crystal study on (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl] tetrahydro-2H-pyran-3-amine (Omarigliptin), C17H20F2N4O3S |
| Authors of publication | Wang, Kun-Yan; Yang, Xiao-Li |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 763 - 765 |
| a | 6.002 ± 0.0012 Å |
| b | 6.765 ± 0.0014 Å |
| c | 11.831 ± 0.002 Å |
| α | 89.39 ± 0.03° |
| β | 86.29 ± 0.03° |
| γ | 66.5 ± 0.03° |
| Cell volume | 439.55 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1506 |
| Weighted residual factors for all reflections included in the refinement | 0.1568 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282206 (current) | 2023-04-03 | cif/ Adding structures of 8106999 via cif-deposit CGI script. |
8106999.cif |
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Users of the data should acknowledge the original authors of the
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