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Information card for entry 7247701
Preview
| Coordinates | 7247701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-[(4-Tertbutylphenylmethyl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole |
|---|---|
| Formula | C22 H26 N2 O4 S |
| Calculated formula | C22 H26 N2 O4 S |
| Title of publication | Crystal engineering with 1,3,4-oxadiazole derivatives: on the importance of CH⋯N and CH⋯π interactions |
| Authors of publication | Ahmed, Muhammad Naeem; Akhtar, Maheen; Andleeb, Hina; Bashir, Muhammad Adnan; Ibrahim, Mahmoud A. A.; Sidhom, Peter A.; Arshad, Ifzan; Tahir, Muhammad Nawaz; Gil, Diego M.; Gomila, Rosa M.; Frontera, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 48 |
| Pages of publication | 6710 - 6718 |
| a | 10.4066 ± 0.0001 Å |
| b | 24.9033 ± 0.0002 Å |
| c | 8.8792 ± 0.0001 Å |
| α | 90° |
| β | 97.936 ± 0.001° |
| γ | 90° |
| Cell volume | 2279.08 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288800 (current) | 2024-01-06 | cif/ Updating files of 7247700, 7247701 Original log message: Adding full bibliography for 7247700--7247701.cif. |
7247701.cif |
| 287527 | 2023-11-11 | cif/ Adding structures of 7247700, 7247701 via cif-deposit CGI script. |
7247701.cif |
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Users of the data should acknowledge the original authors of the
structural data.