Information card for entry 1503343

Structure parameters

• Formula: C10 H8 F3 N O4
• Calculated formula: C10 H8 F3 N O4
• SMILES: [nH+]1ccc(/C=C/C(=O)O)cc1.[O-]C(=O)C(F)(F)F
• Title of publication: Anion-controlled stereoselective synthesis of cyclobutane derivatives by solid-state [2 + 2] cycloaddition reaction of the salts of trans-3-(4-pyridyl) acrylic acid.
• Authors of publication: Kole, Goutam Kumar; Tan, Geok Kheng; Vittal, Jagadese J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 128 - 131
• a: 18.015 ± 0.002 Å
• b: 8.9617 ± 0.001 Å
• c: 6.7552 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1090.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No