Information card for entry 4030653

Structure parameters

• Formula: C18 H14 N4 O2
• Calculated formula: C18 H14 N4 O2
• SMILES: n1(c(c(nc1)N(=O)=O)c1ccc(cc1)C#N)CCc1ccccc1
• Title of publication: Transition-metal-catalyzed arylation of nitroimidazoles and further transformations of manipulable nitro group.
• Authors of publication: Iaroshenko, Viktor O.; Gevorgyan, Ashot; Mkrtchyan, Satenik; Arakelyan, Knar; Grigoryan, Tatevik; Yedoyan, Julietta; Villinger, Alexander; Langer, Peter
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2103 - 2119
• a: 10.4755 ± 0.0004 Å
• b: 14.1633 ± 0.0006 Å
• c: 10.9706 ± 0.0004 Å
• α: 90°
• β: 100.198 ± 0.002°
• γ: 90°
• Cell volume: 1601.97 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No