Information card for entry 8105269

Structure parameters

• Formula: C11 H13 N O S
• Calculated formula: C11 H13 N O S
• SMILES: c1(ccccc1CN1CCSC1=O)C
• Title of publication: Crystal structure of 3-(2-methylbenzyl)thiazolidin-2-one, C11H13ONS
• Authors of publication: Lin, Qiao; Lin, Zirui; Chen, Xiuwen; Li, Bin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 727 - 728
• a: 8.0795 ± 0.0006 Å
• b: 7.2294 ± 0.0005 Å
• c: 17.5898 ± 0.0014 Å
• α: 90°
• β: 98.354 ± 0.008°
• γ: 90°
• Cell volume: 1016.52 ± 0.13 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0382
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No