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Information card for entry 2023091
Preview
| Coordinates | 2023091.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-[(1<i>E</i>)-1-[(Carbamothioylamino)imino]ethyl]phenyl propanoate |
|---|---|
| Formula | C12 H15 N3 O2 S |
| Calculated formula | C12 H15 N3 O2 S |
| Title of publication | Synthesis, crystal structure and Hirshfeld surface analysis of 4-{(1E)-1-[(carbamothioylamino)imino]ethyl}phenyl propanoate |
| Authors of publication | Madhan, Sundarasamy; NizamMohideen, Mohamed; Viswanathan, Vijayan; Karthik Ananth, Mani; Narasimhan, Srinivasan |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 5 |
| a | 5.77 ± 0.0001 Å |
| b | 8.3069 ± 0.0002 Å |
| c | 14.6243 ± 0.0005 Å |
| α | 82.891 ± 0.002° |
| β | 87.004 ± 0.004° |
| γ | 74.172 ± 0.002° |
| Cell volume | 669.07 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0859 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1994 |
| Weighted residual factors for all reflections included in the refinement | 0.2189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291293 (current) | 2024-04-19 | cif/ Adding structures of 2023091 via cif-deposit CGI script. |
2023091.cif |
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