Information card for entry 1568892

Structure parameters

• Formula: C36.5 H31 Cl3 F6 N2 O9 S2
• Calculated formula: C35.8285 H30.172 Cl1.657 F6 N2 O9 S2
• Title of publication: Palladium-catalysed enantio- and regioselective (3 + 2) cycloaddition reactions of sulfamidate imine-derived 1-azadienes towards spirocyclic cyclopentanes.
• Authors of publication: Pham, Quoc Hoang; Tague, Andrew J.; Richardson, Christopher; Gardiner, Michael G.; Pyne, Stephen G.; Hyland, Christopher J. T.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4893 - 4900
• a: 10.4362 ± 0.0004 Å
• b: 22.443 ± 0.0008 Å
• c: 18.2762 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4280.6 ± 0.3 ų
• Cell temperature: 230 ± 0.1 K
• Ambient diffraction temperature: 230 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No