Information card for entry 2204066

Structure parameters

• Formula: C16 H16 O3 S
• Calculated formula: C16 H16 O3 S
• SMILES: S(=O)(=O)(C=C(OC)c1ccccc1)c1ccc(cc1)C
• Title of publication: (Z)-1-Methoxy-1-phenyl-2-(4-toluenesulfonyl)ethene
• Authors of publication: Weiming Xu; Xiu-Rong Hu; Jian-Ming Gu
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1325 - o1326
• a: 29.7459 ± 0.0006 Å
• b: 11.2443 ± 0.0002 Å
• c: 8.8337 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2954.6 ± 0.1 ų
• Cell temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No