Information card for entry 7242221

Structure parameters

• Formula: C8 H8 N2 O2
• Calculated formula: C8 H8 N2 O2
• SMILES: O/N=C(N)/C(=O)c1ccccc1
• Title of publication: A modular, low footprint and scalable flow platform for the expedient α-aminohydroxylation of enolizable ketones
• Authors of publication: Kassin, Victor-Emmanuel H.; Morodo, Romain; Toupy, Thomas; Jacquemin, Isaline; Van Hecke, Kristof; Robiette, Raphaël; Monbaliu, Jean-Christophe M.
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 6
• Pages of publication: 2336 - 2351
• a: 18.9356 ± 0.0003 Å
• b: 3.81317 ± 0.0001 Å
• c: 21.672 ± 0.0005 Å
• α: 90°
• β: 101.702 ± 0.0019°
• γ: 90°
• Cell volume: 1532.29 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No