Information card for entry 8100750

Structure parameters

• Formula: C11 H14 O4 S
• Calculated formula: C11 H14 O4 S
• SMILES: S(=O)(=O)(CC(=O)Oc1ccc(cc1)C)CC
• Title of publication: Crystal structure of 4'-methylphenyl-2-ethylsulfonyl acetate, C~11~H~14~O~4~S
• Authors of publication: Zukerman-Schpector, J.; Olivato, Paulo R.; Reis, A.K. C.A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 4
• Pages of publication: 527 - 528
• a: 5.5464 ± 0.0009 Å
• b: 8.184 ± 0.001 Å
• c: 25.787 ± 0.003 Å
• α: 90°
• β: 90.23 ± 0.08°
• γ: 90°
• Cell volume: 1170.5 ± 0.3 ų
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1007
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No