Information card for entry 1545519

Structure parameters

• Formula: C20 H18 Cu F6 N10 O8 S2
• Calculated formula: C20 H18 Cu F6 N10 O8 S2
• SMILES: [Cu]12([O]=C(N3c4[n]1cccc4CC3)CN=N#N)(OS(=O)(=O)C(F)(F)F)([O]=C(N1c3[n]2cccc3CC1)CN=N#N)OS(=O)(=O)C(F)(F)F
• Title of publication: Catalytic asymmetric synthesis of CF3-substituted tertiary propargylic alcohols via direct aldol reaction of α-N3 amide
• Authors of publication: Noda, Hidetoshi; Amemiya, Fuyuki; Weidner, Karin; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 3260
• a: 7.3568 ± 0.0006 Å
• b: 10.0126 ± 0.0008 Å
• c: 10.8607 ± 0.0009 Å
• α: 110.106 ± 0.008°
• β: 95.309 ± 0.007°
• γ: 106.922 ± 0.008°
• Cell volume: 702.02 ± 0.12 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No