Information card for entry 2222664

Structure parameters

• Chemical name: 4-(4-Cyano-2-fluorophenoxy)phenyl 4-methylbenzenesulfonate
• Formula: C20 H14 F N O4 S
• Calculated formula: C20 H14 F N O4 S
• SMILES: S(=O)(=O)(Oc1ccc(Oc2c(F)cc(cc2)C#N)cc1)c1ccc(cc1)C
• Title of publication: 4-(4-Cyano-2-fluorophenoxy)phenyl 4-methylbenzenesulfonate
• Authors of publication: Luo, Shuping; Zhang, Jixu; Wang, Jianfeng; Li, Bailin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o2011
• a: 7.5504 ± 0.0004 Å
• b: 9.9558 ± 0.0006 Å
• c: 12.5862 ± 0.0006 Å
• α: 89.525 ± 0.0015°
• β: 77.808 ± 0.0012°
• γ: 81.937 ± 0.0015°
• Cell volume: 915.4 ± 0.09 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes