Information card for entry 2202650

Structure parameters

• Chemical name: (P)-4-(p-chlorophenyl)-3-{2-[4-(p- toluenesulfonyl)piperazino]ethoxy}thiazole-2(3H)-thione
• Formula: C22 H24 Cl N3 O3 S3
• Calculated formula: C22 H24 Cl N3 O3 S3
• SMILES: C1(=S)N([C@@H](C=[S]1)c1ccc(cc1)Cl)OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: The N—O bond as an element of chirality: (<i>P</i>)-4-(<i>p</i>-chlorophenyl)-3-{2-[4-(<i>p</i>-toluenesulfonyl)piperazino]ethoxy}thiazole-2(3<i>H</i>)-thione
• Authors of publication: Hartung, Jens; Špehar, Kristina; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1894 - o1895
• a: 8.227 ± 0.001 Å
• b: 14.098 ± 0.001 Å
• c: 22.178 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2572.3 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.1108
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes