Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8107295
Preview
| Coordinates | 8107295.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 N4 O2 S |
|---|---|
| Calculated formula | C20 H24 N4 O2 S |
| SMILES | S(c1nnc(n1C)C12CC3CC(C1)CC(C2)C3)Cc1ccc(N(=O)=O)cc1 |
| Title of publication | Crystal structure of 3-(adamantan-1-yl)-4-methyl-5-{[(4-nitrophenyl)methyl]sulfanyl}-4H-1,2,4-triazole, C20H24N4O2S |
| Authors of publication | Al-Wahaibi, Lamya H.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago; Tiekink, Edward R. T.; El-Emam, Ali A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 6 |
| Pages of publication | 1067 - 1070 |
| a | 28.5901 ± 0.001 Å |
| b | 6.4383 ± 0.0004 Å |
| c | 20.06 ± 0.001 Å |
| α | 90° |
| β | 99.682 ± 0.004° |
| γ | 90° |
| Cell volume | 3639.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1046 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284151 (current) | 2023-06-02 | cif/ Adding structures of 8107295 via cif-deposit CGI script. |
8107295.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.