Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8104710
Preview
| Coordinates | 8104710.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H19 N5 O2 S |
|---|---|
| Calculated formula | C20 H19 N5 O2 S |
| SMILES | c12NC(=C(C(=O)OCC)C(c3ccc(cc3)Sc3ccccc3)n1nnn2)C |
| Title of publication | The crystal structure of ethyl 5-methyl-7-(4-(phenylthio)phenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate, C20H19N5O2S |
| Authors of publication | Wang, Wenxiang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 4 |
| Pages of publication | 781 - 783 |
| a | 18.861 ± 0.004 Å |
| b | 12 ± 0.002 Å |
| c | 17.787 ± 0.004 Å |
| α | 90° |
| β | 105.15 ± 0.03° |
| γ | 90° |
| Cell volume | 3885.9 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.134 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1538 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273587 (current) | 2022-03-10 | cif/ Adding structures of 8104710 via cif-deposit CGI script. |
8104710.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.