Information card for entry 8100964

Structure parameters

• Formula: C11 H14 O5 S
• Calculated formula: C11 H14 O5 S
• SMILES: S(=O)(=O)(CC(=O)Oc1c(OC)cccc1)CC
• Title of publication: Crystal structure of 2'-methoxyphenyl-2-ethylsulfonyl acetate, C~11~H~14~O~5~S
• Authors of publication: Zukerman-Schpector, J.; Olivato, Paulo R.; Yreijo, Marcelo H.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 2
• Pages of publication: 297 - 298
• a: 8.3068 ± 0.0009 Å
• b: 7.966 ± 0.001 Å
• c: 18.599 ± 0.003 Å
• α: 90°
• β: 96.304 ± 0.009°
• γ: 90°
• Cell volume: 1223.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1259
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No