Information card for entry 2223204

Structure parameters

• Chemical name: 1-[(4<i>S</i>)-4-Benzyl-2-thioxo-1,3-thiazolidin-3-yl]propan-1-one
• Formula: C13 H15 N O S2
• Calculated formula: C13 H15 N O S2
• SMILES: S1C[C@@H](N(C1=S)C(=O)CC)Cc1ccccc1
• Title of publication: 1-[(4<i>S</i>)-4-Benzyl-2-thioxo-1,3-thiazolidin-3-yl]propan-1-one
• Authors of publication: Gade, Narendar Reddy; Manjula, Y.; Iqbal, Javed; Vishweshwar, Peddy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2159
• a: 8.85 ± 0.006 Å
• b: 7.189 ± 0.005 Å
• c: 10.595 ± 0.007 Å
• α: 90°
• β: 95.537 ± 0.006°
• γ: 90°
• Cell volume: 670.9 ± 0.8 ų
• Cell temperature: 298 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 significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes