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Information card for entry 2006922
Preview
| Coordinates | 2006922.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 5-Amino-1-phenylsulfonyl-pyrazolin-3-one |
|---|---|
| Formula | C9 H9 N3 O3 S |
| Calculated formula | C9 H9 N3 O3 S |
| SMILES | S(=O)(=O)(N1NC(=O)C=C1N)c1ccccc1 |
| Title of publication | 5-Amino-1-phenylsulfonyl-4-pyrazolin-3-one |
| Authors of publication | Elgemeie, Galal E.H.; Hanfy, Nadia; Hopf, Henning; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 1 |
| Pages of publication | 136 - 138 |
| a | 10.7794 ± 0.001 Å |
| b | 7.8301 ± 0.0008 Å |
| c | 11.8317 ± 0.0012 Å |
| α | 90° |
| β | 97.505 ± 0.008° |
| γ | 90° |
| Cell volume | 990.09 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for all reflections | 0.0839 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Goodness-of-fit parameter for all reflections | 1.04 |
| Goodness-of-fit parameter for significantly intense reflections | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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