Information card for entry 4022679

Structure parameters

• Formula: C15 H19 F3 N2 O2 S
• Calculated formula: C15 H19 F3 N2 O2 S
• SMILES: S=C(N[C@H](C)c1ccccc1)[C@H]1[NH2+]CCC1.FC(F)(F)C(=O)[O-]
• Title of publication: Brønsted Acids as Additives for the Direct Asymmetric Aldol Reaction Catalyzed by L-Prolinethioamides. Direct Evidence for Enamine-Iminium Catalysis
• Authors of publication: Dorota Gryko; Magdalena Zimnicka; Radosław Lipiński
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 964 - 970
• a: 8.7619 ± 0.0009 Å
• b: 9.4939 ± 0.0009 Å
• c: 10.2874 ± 0.0012 Å
• α: 90°
• β: 98.502 ± 0.009°
• γ: 90°
• Cell volume: 846.35 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No