Information card for entry 1565844

Structure parameters

• Formula: C28 H34 N4 O8 S2
• Calculated formula: C28 H34 N4 O8 S2
• Title of publication: An Organophotocatalytic Late-stage N-CH3 Oxidation of Trialkylamines to N-formamides with O2 in Continuous Flow
• Authors of publication: Mandigma, Mark John; Zurauskas, Jonas; MacGregor, Callum Ian; Edwards, Lee; Shahin, Ahmed; d'Heureuse, Ludwig; Yip, Philip; Birch, David J. S.; Gruber, Thomas; Heilmann, Jorg; John, Matthew P.; Barham, Joshua Philip
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 26.7306 ± 0.0007 Å
• b: 5.0492 ± 0.0001 Å
• c: 24.8887 ± 0.0005 Å
• α: 90°
• β: 117.317 ± 0.003°
• γ: 90°
• Cell volume: 2984.57 ± 0.14 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No