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Information card for entry 2214181
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| Coordinates | 2214181.cif |
|---|---|
| Structure factors | 2214181.hkl |
| Original IUCr paper | HTML |
| Common name | 1-Pivaloyl-3-(3-chlorophenyl)thiourea |
|---|---|
| Chemical name | 1-(3-Chlorophenyl)-3-pivaloylthiourea |
| Formula | C12 H15 Cl N2 O S |
| Calculated formula | C12 H15 Cl N2 O S |
| SMILES | S=C(NC(=O)C(C)(C)C)Nc1cccc(c1)Cl |
| Title of publication | 1-(3-Chlorophenyl)-3-pivaloylthiourea |
| Authors of publication | Shoukat, Noreen; Rauf, M. Khawar; Bolte, Michael; Badshah, Amin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 7 |
| Pages of publication | o3207 - o3207 |
| a | 6.1269 ± 0.0002 Å |
| b | 10.2848 ± 0.0004 Å |
| c | 21.136 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1331.86 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.023 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
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