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Information card for entry 7243942
Preview
| Coordinates | 7243942.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one |
|---|---|
| Formula | C9 H12 N3 O5 |
| Calculated formula | C9 H12 N3 O5 |
| SMILES | n1c(=O)n([C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)ccc1N |
| 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 | 5.1022 ± 0.0018 Å |
| b | 13.858 ± 0.005 Å |
| c | 14.596 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1032 ± 0.6 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1583 |
| Residual factor for significantly intense reflections | 0.0988 |
| Weighted residual factors for significantly intense reflections | 0.2293 |
| Weighted residual factors for all reflections included in the refinement | 0.2634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
7243942.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. |
7243942.cif |
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Users of the data should acknowledge the original authors of the
structural data.