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Information card for entry 7243946
Preview
| Coordinates | 7243946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide |
|---|---|
| Formula | C12 H8 F3 N5 O3 S |
| Calculated formula | C12 H8 F3 N5 O3 S |
| SMILES | S(=O)(=O)(c1nn2c(n1)c(F)cnc2OC)Nc1c(cccc1F)F |
| Title of publication | Structure determination of small molecule compounds by an electron diffractometer for 3D ED/MicroED |
| Authors of publication | Ito, Sho; White, Fraser J.; Okunishi, Eiji; Aoyama, Yoshitaka; Yamano, Akihito; Sato, Hiroyasu; Ferrara, Joseph D.; Jasnowski, Michał; Meyer, Mathias |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 48 |
| Pages of publication | 8622 - 8630 |
| a | 8.302 ± 0.003 Å |
| b | 10.025 ± 0.006 Å |
| c | 10.638 ± 0.006 Å |
| α | 115.25 ± 0.06° |
| β | 91.67 ± 0.05° |
| γ | 95.51 ± 0.04° |
| Cell volume | 794.7 ± 0.8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2143 |
| Residual factor for significantly intense reflections | 0.1602 |
| Weighted residual factors for significantly intense reflections | 0.363 |
| Weighted residual factors for all reflections included in the refinement | 0.3769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.269 |
| Diffraction radiation probe | electron |
| Diffraction radiation wavelength | 0.0251 Å |
| Diffraction radiation type | 200keVelectrons |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271839 (current) | 2022-01-06 | cif/ Updating files of 7243939, 7243940, 7243941, 7243942, 7243943, 7243944, 7243945, 7243946, 7243947, 7243948, 7243949, 7243950, 7243951 Original log message: Adding full bibliography for 7243939--7243951.cif. |
7243946.cif |
| 270763 | 2021-11-20 | cif/ Adding structures of 7243939, 7243940, 7243941, 7243942, 7243943, 7243944, 7243945, 7243946, 7243947, 7243948, 7243949, 7243950, 7243951 via cif-deposit CGI script. |
7243946.cif |
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