Information card for entry 4118627

Structure parameters

• Formula: C22 H24 Br I N4 O3
• Calculated formula: C22 H24 Br I N4 O3
• SMILES: [I+](c1c2cc(Br)ccc2n(c1C(=O)OCC)C)c1ccccc1.N(=[N-])#N.O1CCCC1
• Title of publication: Indirect C-H Azidation of Heterocycles via Copper-Catalyzed Regioselective Fragmentation of Unsymmetrical λ3-Iodanes
• Authors of publication: Dmitrijs Lubriks; Igors Sokolovs; Edgars Suna
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15436 - 15442
• a: 10.175 ± 0.0003 Å
• b: 11.2802 ± 0.0004 Å
• c: 11.3973 ± 0.0004 Å
• α: 87.896 ± 0.002°
• β: 74.343 ± 0.002°
• γ: 67.681 ± 0.002°
• Cell volume: 1162.05 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.194
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections: 2.245
• Goodness-of-fit parameter for significantly intense reflections: 2.016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes