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Information card for entry 2241975
Preview
| Coordinates | 2241975.cif |
|---|---|
| Structure factors | 2241975.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-[1-(2-Carbamothioylhydrazinylidene)ethyl]phenyl acetate |
|---|---|
| Formula | C11 H13 N3 O2 S |
| Calculated formula | C11 H13 N3 O2 S |
| SMILES | CC(=N\NC(=S)N)/c1ccc(cc1)OC(=O)C |
| Title of publication | Crystal structures of (<i>E</i>)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl acetate and (<i>E</i>)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl benzoate |
| Authors of publication | Viswanathan, Vijayan; Ananth, Mani Karthik; Narasimhan, S.; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 20 - 23 |
| a | 7.8783 ± 0.0002 Å |
| b | 8.9254 ± 0.0003 Å |
| c | 18.7372 ± 0.0005 Å |
| α | 77.243 ± 0.002° |
| β | 82.423 ± 0.002° |
| γ | 78.856 ± 0.002° |
| Cell volume | 1255.3 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189030 (current) | 2016-12-10 | cif/ hkl/ Adding structures of 2241975, 2241976 via cif-deposit CGI script. |
2241975.cif 2241975.hkl |
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Users of the data should acknowledge the original authors of the
structural data.