Information card for entry 7242224

Structure parameters

• Formula: C7 H12 O6
• Calculated formula: C7 H12 O6
• SMILES: O=C(OCC)C(O)(O)C(=O)OCC
• 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: 7.6334 ± 0.0002 Å
• b: 8.7609 ± 0.0003 Å
• c: 14.2366 ± 0.0003 Å
• α: 81.705 ± 0.002°
• β: 88.677 ± 0.002°
• γ: 73.562 ± 0.003°
• Cell volume: 903.45 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No