Information card for entry 1557625

Structure parameters

• Common name: compound 1
• Formula: C48 H55 Au F6 N4 O11 S2
• Calculated formula: C48 H55 Au F6 N4 O11 S2
• SMILES: [Au]1(c2ccccc2c2c1cccc2)([OH2])=C1N2C(=NN1c1c3CCCCc3cc3c1CCCC3)CO[C@@H]1[C@H]2c2ccccc2C1.S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=C(OCC)C.O(C(=O)C)CC.O
• Title of publication: Strategies for remote enantiocontrol in chiral gold(iii) complexes applied to catalytic enantioselective γ,δ-Diels‒Alder reactions
• Authors of publication: Reid, Jolene P.; Hu, Mingyou; Ito, Susumu; Huang, Banruo; Hong, Cynthia M.; Xiang, Hengye; Sigman, Matthew S.; Toste, F. Dean
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 25
• Pages of publication: 6450 - 6456
• a: 9.1199 ± 0.0002 Å
• b: 23.4191 ± 0.0006 Å
• c: 23.6083 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5042.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No