Information card for entry 4030652

Structure parameters

• Formula: C22 H23 N3 O5
• Calculated formula: C22 H23 N3 O5
• SMILES: n1c(N(=O)=O)c(n(c1C)CCCc1ccccc1)c1c(cc(OC)c(OC)c1)C=O
• 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: 8.5834 ± 0.0003 Å
• b: 14.8435 ± 0.0005 Å
• c: 16.2877 ± 0.0006 Å
• α: 90°
• β: 99.823 ± 0.001°
• γ: 90°
• Cell volume: 2044.76 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No