Information card for entry 4125020

Structure parameters

• Formula: C10 H13 I N6 O3
• Calculated formula: C10 H13 I N6 O3
• SMILES: c1c(c(c2nn([C@H](C)OC(=O)OCC)nn2)n(C)n1)I
• Title of publication: Regio- and Enantioselective Synthesis of Azole Hemiaminal Esters by Lewis Base Catalyzed Dynamic Kinetic Resolution.
• Authors of publication: Piotrowski, David W.; Kamlet, Adam S.; Dechert-Schmitt, Anne-Marie R; Yan, Jiangli; Brandt, Thomas A.; Xiao, Jun; Wei, Liuqing; Barrila, Mark T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 14
• Pages of publication: 4818 - 4823
• a: 4.5885 ± 0.0004 Å
• b: 10.0115 ± 0.0009 Å
• c: 16.2053 ± 0.0013 Å
• α: 90°
• β: 90.413 ± 0.005°
• γ: 90°
• Cell volume: 744.42 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No