Information card for entry 7229148

Structure parameters

• Formula: C31 H21 N O2
• Calculated formula: C31 H21 N O2
• SMILES: c1(c(cc(c(c2ccccc2)n1)C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
• Title of publication: Acid-promoted oxidative methylenation of 1,3-dicarbonyl compounds with DMSO: application to the three-component synthesis of Hantzsch-type pyridines
• Authors of publication: Xue, LuLu; Cheng, Guolin; Zhu, Ruifeng; Cui, Xiuling
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 69
• Pages of publication: 44009
• a: 6.03713 ± 0.00008 Å
• b: 20.9196 ± 0.0003 Å
• c: 18.2183 ± 0.0003 Å
• α: 90°
• β: 96.0714 ± 0.0014°
• γ: 90°
• Cell volume: 2287.96 ± 0.06 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0474
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No