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Information card for entry 2241976
Preview
| Coordinates | 2241976.cif |
|---|---|
| Structure factors | 2241976.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-4-[1-(2-Carbamothioylhydrazinylidene)ethyl]phenyl benzoate |
|---|---|
| Formula | C16 H15 N3 O2 S |
| Calculated formula | C16 H15 N3 O2 S |
| SMILES | c1ccccc1C(=O)Oc1ccc(cc1)/C(=N/NC(=S)N)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 | 7.8145 ± 0.0004 Å |
| b | 9.7538 ± 0.0005 Å |
| c | 10.905 ± 0.0007 Å |
| α | 78.855 ± 0.004° |
| β | 69.031 ± 0.002° |
| γ | 84.2 ± 0.003° |
| Cell volume | 761.05 ± 0.07 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 | 0.0372 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241976.cif 2241976.hkl |
| 189030 | 2016-12-10 | cif/ hkl/ Adding structures of 2241975, 2241976 via cif-deposit CGI script. |
2241976.cif 2241976.hkl |
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Users of the data should acknowledge the original authors of the
structural data.