Information card for entry 7157285

Structure parameters

• Formula: C32 H34 F12 N2 O8 S2
• Calculated formula: C32 H34 F12 N2 O8 S2
• Title of publication: Photo-induced thiol-ene reactions for late-stage functionalization of unsaturated polyether macrocycles: regio and diastereoselective access to macrocyclic dithiol derivatives.
• Authors of publication: Brun, Elodie; Zhang, Ke-Feng; Guénée, Laure; Lacour, Jérôme
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 250 - 254
• a: 9.8217 ± 0.0005 Å
• b: 10.9991 ± 0.0007 Å
• c: 18.8342 ± 0.0012 Å
• α: 83.763 ± 0.005°
• β: 77.823 ± 0.005°
• γ: 73.022 ± 0.005°
• Cell volume: 1899.8 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1696
• 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: Yes
• Has Fobs: No