Information card for entry 2016517

Structure parameters

• Chemical name: diisopropyl {[2-(7-methoxy-1,3-benzodioxol-5- yl)ethenylsulfonyl]methylsulfonylmethyl}phosphonate
• Formula: C18 H27 O10 P S2
• Calculated formula: C18 H27 O10 P S2
• SMILES: P(=O)(OC(C)C)(OC(C)C)CS(=O)(=O)CS(=O)(=O)/C=C/c1cc2OCOc2c(OC)c1
• Title of publication: Vinyl sulfones
• Authors of publication: Wong, Jessica H.; Olmstead, Marilyn M.; Fettinger, James C.; Gervay-Hague, Jacquelyn
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o132 - o136
• a: 9.8656 ± 0.0003 Å
• b: 15.1481 ± 0.0005 Å
• c: 15.9024 ± 0.0005 Å
• α: 86.929 ± 0.003°
• β: 89.893 ± 0.003°
• γ: 72.267 ± 0.003°
• Cell volume: 2260.11 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes