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Information card for entry 1569104
Preview
| Coordinates | 1569104.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 5-([(<i>Z</i>)-Methoxyimino]{2-[(2-methylphenoxy)methyl]phenyl}methyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C20 H23 N3 O4 S2 |
| Calculated formula | C20 H23 N3 O4 S2 |
| SMILES | S(=O)(C)C.S=C1OC(=NN1)/C(=N/OC)c1ccccc1COc1ccccc1C |
| Title of publication | 5-([(Z)-Methoxyimino]{2-[(2-methylphenoxy)methyl]phenyl}methyl)-1,3,4-oxadiazole-2(3H)-thione dimethyl sulfoxide monosolvate |
| Authors of publication | Shripanavar, Chetan Shrimandhar; Balerao, Rishik; Butcher, Ray J. |
| Journal of publication | IUCrData |
| Year of publication | 2023 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | x230237 |
| a | 27.0233 ± 0.0002 Å |
| b | 9.00367 ± 0.00009 Å |
| c | 8.96199 ± 0.00008 Å |
| α | 90° |
| β | 94.2689 ± 0.0008° |
| γ | 90° |
| Cell volume | 2174.48 ± 0.03 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1623 |
| Weighted residual factors for all reflections included in the refinement | 0.1659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300370 (current) | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1569104.cif |
| 283674 | 2023-05-11 | cif/ Adding structures of 1569104 via cif-deposit CGI script. |
1569104.cif |
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Users of the data should acknowledge the original authors of the
structural data.