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Information card for entry 2243869
Preview
| Coordinates | 2243869.cif |
|---|---|
| Structure factors | 2243869.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-{(<i>E</i>)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea |
|---|---|
| Formula | C17 H19 N3 O S |
| Calculated formula | C17 H19 N3 O S |
| SMILES | S=C(Nc1ccccc1)N/N=C(\C)CCc1ccc(O)cc1 |
| Title of publication | 1-{(<i>E</i>)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea: crystal structure, Hirshfeld surface analysis and computational study |
| Authors of publication | Tan, Ming Yueh; Kwong, Huey Chong; Crouse, Karen A.; Ravoof, Thahira B. S. A.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 8 |
| Pages of publication | 788 - 794 |
| a | 8.0605 ± 0.0006 Å |
| b | 9.5635 ± 0.0006 Å |
| c | 11.4397 ± 0.0006 Å |
| α | 70.578 ± 0.005° |
| β | 82.671 ± 0.005° |
| γ | 68.723 ± 0.006° |
| Cell volume | 774.95 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267526 (current) | 2021-07-14 | cif/ hkl/ Adding structures of 2243869 via cif-deposit CGI script. |
2243869.cif 2243869.hkl |
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Users of the data should acknowledge the original authors of the
structural data.