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Information card for entry 2007457
Preview
| Coordinates | 2007457.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4,6-Dimethyl-2-(4-phenylpiperazin-1-ylmethyl)isothiazolo[5,4-b]pyridin-3-(2H)- one |
|---|---|
| Formula | C19 H22 N4 O S |
| Calculated formula | C19 H22 N4 O S |
| SMILES | S1N(C(=O)c2c(cc(nc12)C)C)CN1CCN(CC1)c1ccccc1 |
| Title of publication | 4,6-Dimethyl-2-(4-phenylpiperazin-1-ylmethyl)isothiazolo[5,4-<i>b</i>]pyridin-3(2<i>H</i>)-one |
| Authors of publication | Karczmarzyk, Zbigniew; Malinka, Wiesław |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 7 |
| Pages of publication | 992 - 994 |
| a | 17.435 ± 0.001 Å |
| b | 10.926 ± 0.001 Å |
| c | 9.089 ± 0.002 Å |
| α | 90° |
| β | 93.01 ± 0.01° |
| γ | 90° |
| Cell volume | 1729 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections | 0.129 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Goodness-of-fit parameter for all reflections | 1.085 |
| Goodness-of-fit parameter for significantly intense reflections | 1.148 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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