Information card for entry 2207755

Structure parameters

• Chemical name: 4-Cyano-3-fluorophenyl (2E)-3-(3-methoxy-4-pentyloxyphenyl)acrylate
• Formula: C22 H22 F N O4
• Calculated formula: C22 H22 F N O4
• SMILES: CCCCCOc1ccc(cc1OC)/C=C/C(=O)Oc1ccc(c(c1)F)C#N
• Title of publication: 4-Cyano-3-fluorophenyl (2<i>E</i>)-3-(3-methoxy-4-pentyloxyphenyl)acrylate
• Authors of publication: Rui Ren; Xue-Mei Li; Qiang Li; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o293 - o294
• a: 12.193 ± 0.004 Å
• b: 12.506 ± 0.004 Å
• c: 14.449 ± 0.005 Å
• α: 82.348 ± 0.007°
• β: 68.816 ± 0.006°
• γ: 83.036 ± 0.007°
• Cell volume: 2029.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1237
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No