Information card for entry 2217372

Structure parameters

• Chemical name: (S)-1-[(S)-4-Benzyl-2-thioxothiazolidin-3-yl]-3-hydroxybutan-1-one
• Formula: C14 H17 N O2 S2
• Calculated formula: C14 H17 N O2 S2
• SMILES: c1(ccccc1)C[C@H]1CSC(=S)N1C(=O)C[C@H](C)O
• Title of publication: (<i>S</i>)-1-[(<i>S</i>)-4-Benzyl-2-thioxothiazolidin-3-yl]-3-hydroxybutan-1-one
• Authors of publication: Jian-hong Yang; Cui-fen Lu; Zu-xing Chen; Gui-chun Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o228 - o228
• a: 8.0278 ± 0.0004 Å
• b: 8.2637 ± 0.0004 Å
• c: 22.0158 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1460.51 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes