Information card for entry 1566378

Structure parameters

• Chemical name: (S,S,S)-1b
• Formula: C33 H28 F6 S2
• Calculated formula: C33 H28 F6 S2
• SMILES: S1[C@]2(C(=C3C(=C4C=C(S[C@]24C)c2ccccc2)C(F)(F)C(F)(F)C3(F)F)C=C1c1ccc(cc1)/C=C/[C@H](CC)C)C
• Title of publication: Iridium-Catalyzed Asymmetric trans-Selective Hydrogenation of 1,3-Disubstituted Isoquinolines
• Authors of publication: Kim, Alexia; Ngamnithiporn, Aurapat; Bartberger, Michael D.; Stoltz, Brian M.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.4026 ± 0.0018 Å
• b: 21.482 ± 0.004 Å
• c: 25.657 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5733.5 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.3307
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.2835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No