Information card for entry 7150588

Structure parameters

• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: c1(c(c(C)nn1c1ccccc1)C(=O)OCC)c1ccccc1
• 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: 10.468 ± 0.008 Å
• b: 15.676 ± 0.012 Å
• c: 10.469 ± 0.008 Å
• α: 90°
• β: 103.79°
• γ: 90°
• Cell volume: 1668 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1489
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No