Information card for entry 7157284

Structure parameters

• Formula: C36 H38 F12 N2 O10 S2
• Calculated formula: C36 H38 F12 N2 O10 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: 9.6208 ± 0.0002 Å
• b: 17.3037 ± 0.0004 Å
• c: 25.0189 ± 0.0004 Å
• α: 90°
• β: 94.432 ± 0.002°
• γ: 90°
• Cell volume: 4152.58 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2357
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No