Information card for entry 8101097

Structure parameters

• Formula: C11 H14 O3 S2
• Calculated formula: C11 H14 O3 S2
• SMILES: S(=O)(=O)(CC)CC(=O)Sc1ccc(cc1)C
• Title of publication: Crystal structure of 4'-methylphenyl-2-ethylsulfonyl thioacetate, C~11~H~14~O~3~S~2~
• Authors of publication: Zukerman-Schpector, J.; Olivato, Paulo R.; Hui, M.L.T.; Rodrigues, A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 4
• Pages of publication: 583 - 584
• a: 9.113 ± 0.001 Å
• b: 5.6433 ± 0.0009 Å
• c: 12.636 ± 0.002 Å
• α: 90°
• β: 101.07 ± 0.01°
• γ: 90°
• Cell volume: 637.8 ± 0.2 ų
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 4
• 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: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1096
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No