Information card for entry 7242223

Structure parameters

• Formula: C11 H13 N O2
• Calculated formula: C11 H13 N O2
• SMILES: ONC1(CCC1)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: 9.0379 ± 0.0003 Å
• b: 10.044 ± 0.0003 Å
• c: 11.0835 ± 0.0003 Å
• α: 90°
• β: 99.123 ± 0.003°
• γ: 90°
• Cell volume: 993.4 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No