Information card for entry 4030654

Structure parameters

• Formula: C12 H12 Br N3 O2
• Calculated formula: C12 H12 Br N3 O2
• SMILES: Brc1n(c(nc1N(=O)=O)C)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: 7.0209 ± 0.0002 Å
• b: 7.6049 ± 0.0002 Å
• c: 23.4143 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1250.17 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No