Information card for entry 7158812

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: n1n(c(cc1c1ccc(C)cc1)C(=O)OC)c1ccccc1
• Title of publication: Synthesis of 1,3,5-trisubstituted pyrazoles via 1,3-dipolar cycloaddition of nitrile imines with ninhydrin-derived Morita−Baylis−Hillman carbonates
• Authors of publication: Wang, Kai-Kai; Li, Yan-Li; Chen, Rongxiang; Jing, Jun; Zhao, Na-Na; Li, Zhi-Hui; Wang, Ming-Yue; Ji, Shuo-Ke
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 5.834 ± 0.001 Å
• b: 18.34 ± 0.0009 Å
• c: 14.5 ± 0.0011 Å
• α: 90°
• β: 97.21 ± 0.03°
• γ: 90°
• Cell volume: 1539.2 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2123
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No