Information card for entry 7150589

Structure parameters

• Formula: C25 H19 F3 N2 O2
• Calculated formula: C25 H19 F3 N2 O2
• SMILES: c1(c(c(c2ccccc2)nn1c1ccccc1)C(=O)OCC)c1ccc(cc1)C(F)(F)F
• Title of publication: An effective and general method for the highly regioselective synthesis of 1-phenylpyrazoles from β-enaminoketoesters, tandem Blaise‒acylation adducts
• Authors of publication: Ko, Young Ok; Chun, Yu Sung; Park, Cho-Long; Kim, Youngmee; Shin, Hyunik; Ahn, Sungho; Hong, Jongki; Lee, Sang-gi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1132 - 1136
• a: 12.182 ± 0.002 Å
• b: 19.321 ± 0.004 Å
• c: 9.0766 ± 0.0017 Å
• α: 90°
• β: 98.535 ± 0.004°
• γ: 90°
• Cell volume: 2112.7 ± 0.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.676
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No