Information card for entry 4030649

Structure parameters

• Formula: C17 H21 N3 O5
• Calculated formula: C17 H21 N3 O5
• SMILES: n1c(n(c(c1N(=O)=O)c1c(cc(OC)c(OC)c1)C=O)CCCC)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: 14.4847 ± 0.0004 Å
• b: 14.2985 ± 0.0004 Å
• c: 16.2284 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3361.06 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No