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Information card for entry 2202244
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| Coordinates | 2202244.cif |
|---|---|
| Structure factors | 2202244.hkl |
| Original IUCr paper | HTML |
| Formula | C11 H12 N2 O3 S |
|---|---|
| Calculated formula | C11 H12 N2 O3 S |
| SMILES | S=C(NC(=O)c1ccccc1)NCCC(=O)O |
| Title of publication | 3-(3-Benzoylthioureido)propionic acid |
| Authors of publication | M. Sukeri M. Yusof; Bohari M. Yamin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 6 |
| Pages of publication | o828 - o829 |
| a | 4.5868 ± 0.0009 Å |
| b | 10.582 ± 0.002 Å |
| c | 13.08 ± 0.003 Å |
| α | 94.685 ± 0.003° |
| β | 91.341 ± 0.003° |
| γ | 96.759 ± 0.003° |
| Cell volume | 628 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0533 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.