Information card for entry 4031899

Structure parameters

• Formula: C16 H14 N2 O
• Calculated formula: C16 H14 N2 O
• SMILES: c1(cc2c(cccc2)cc1)C(=O)CCn1nccc1
• Title of publication: Copper-Catalyzed N-Arylation of Azoles and Mannich-Type Coupling of Ketones and Azoles under Metal-Free Conditions.
• Authors of publication: Sun, Kai; Zhu, Zhonghong; Sun, Jingjing; Liu, Lulu; Wang, Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1476 - 1483
• a: 21.104 ± 0.004 Å
• b: 5.9925 ± 0.0012 Å
• c: 20.403 ± 0.004 Å
• α: 90°
• β: 95.16 ± 0.03°
• γ: 90°
• Cell volume: 2569.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No