Information card for entry 1518935

Structure parameters

• Formula: C24 H20 N2 O3
• Calculated formula: C24 H20 N2 O3
• SMILES: COc1ccc(cc1)c1c(c(C(=O)c2ccccc2)n[nH]1)c1ccc(cc1)OC
• Title of publication: Convenient Access to Polyfunctional Pyrazoles via a Highly Efficient and Regioselective Multicomponent Reaction
• Authors of publication: Shu, Wen-Ming; Zheng, Kai-Lu; Ma, Jun-Rui; Sun, Hui-Ying; Wang, Mei; Wu, An-Xin
• Journal of publication: Organic Letters
• Year of publication: 2015
• Pages of publication: 150331121648004
• a: 6.1686 ± 0.0013 Å
• b: 16.856 ± 0.004 Å
• c: 18.745 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1949.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No