Information card for entry 4125019

Structure parameters

• Formula: C12 H14 N4 O3
• Calculated formula: C12 H14 N4 O3
• SMILES: c1ccccc1c1nnnn1C(C)OC(=O)OCC
• 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: 7.9189 ± 0.0002 Å
• b: 8.9993 ± 0.0002 Å
• c: 9.5359 ± 0.0003 Å
• α: 86.5842 ± 0.0012°
• β: 82.182 ± 0.0011°
• γ: 76.2332 ± 0.0011°
• Cell volume: 653.65 ± 0.03 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No