Information card for entry 4030648

Structure parameters

• Formula: C12 H11 N3 O2
• Calculated formula: C12 H11 N3 O2
• SMILES: n12c(nc(N(=O)=O)c1c1c(CC2)cccc1)C
• 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: 15.7337 ± 0.0007 Å
• b: 7.0498 ± 0.0004 Å
• c: 9.911 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1099.32 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0822
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No