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Information card for entry 2023550
Preview
| Coordinates | 2023550.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | <i>N</i>-(2-Methylphenyl)-<i>N</i>'-pivaloylthiourea |
|---|---|
| Chemical name | 3-(2,2-Dimethylpropanoyl)-1-(2-methylphenyl)thiourea |
| Formula | C13 H18 N2 O S |
| Calculated formula | C13 H18 N2 O S |
| Title of publication | Synthesis, crystal structure determination, Hirshfeld surface and crystal void analyses, interaction energy calculations and energy frameworks of N-(2-methylphenyl)-N′-pivaloylthiourea |
| Authors of publication | Kumar, Sharatha; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2026 |
| Journal volume | 82 |
| Journal issue | 10 |
| a | 6.105 ± 0.0004 Å |
| b | 10.702 ± 0.0003 Å |
| c | 11.891 ± 0.0003 Å |
| α | 63.29 ± 0.004° |
| β | 81.6 ± 0.003° |
| γ | 84.34 ± 0.004° |
| Cell volume | 686.08 ± 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 | 0.0781 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1526 |
| Weighted residual factors for all reflections included in the refinement | 0.1639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 306851 (current) | 2026-09-03 | cif/ Adding structures of 2023550 via cif-deposit CGI script. |
2023550.cif |
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Users of the data should acknowledge the original authors of the
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