Information card for entry 4031898

Structure parameters

• Formula: C10 H8 N4 O0
• Calculated formula: C10 H8 N4
• SMILES: n1(c2c(nn1)cccc2)c1[nH]ccc1
• 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: 9.1089 ± 0.0018 Å
• b: 9.794 ± 0.002 Å
• c: 10.309 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 919.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No