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Information card for entry 2011615
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| Coordinates | 2011615.cif |
|---|---|
| Structure factors | 2011615.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-bis(2-hydroxybenzoyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole |
|---|---|
| Formula | C25 H19 N O4 S |
| Calculated formula | C25 H19 N O4 S |
| SMILES | N12C(Sc3ccccc13)=C(CC(C2)C(=O)c1c(O)cccc1)C(=O)c1c(O)cccc1 |
| Title of publication | Weak and strong hydrogen-bonding patterns in the structure of 2,4-bis(2-hydroxybenzoyl)-2,3-dihydro-1<i>H</i>-pyrido[2,1-<i>b</i>][1,3]benzothiazole |
| Authors of publication | Quiroga, Jairo; Insuasty, Braulio; Abonia, Rodrigo; Hernández, Pedro; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 12 |
| Pages of publication | 1460 - 1461 |
| a | 7.4978 ± 0.0015 Å |
| b | 11.265 ± 0.002 Å |
| c | 12.322 ± 0.003 Å |
| α | 108.12 ± 0.03° |
| β | 99.38 ± 0.03° |
| γ | 94.75 ± 0.03° |
| Cell volume | 966 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0557 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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