Information card for entry 2210713

Structure parameters

• Chemical name: (E)-3-(1,3-Benzodioxol-4-yl)-2-(4-fluorophenyl)acrylic acid
• Formula: C16 H11 F O4
• Calculated formula: C16 H11 F O4
• SMILES: Fc1ccc(C(=C/c2cccc3OCOc23)\C(=O)O)cc1
• Title of publication: (<i>E</i>)-3-(1,3-Benzodioxol-4-yl)-2-(4-fluorophenyl)acrylic acid
• Authors of publication: Hussain, Mukhtiar; Ali, Saqib; Tahira, Zahur; Hanif, Muhammad; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4618 - o4620
• a: 5.6894 ± 0.0012 Å
• b: 8.3041 ± 0.0019 Å
• c: 13.959 ± 0.003 Å
• α: 97.29 ± 0.03°
• β: 92.52 ± 0.02°
• γ: 90.1 ± 0.03°
• Cell volume: 653.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes