Information card for entry 1505895

Structure parameters

• Formula: C8 H13 F3 N2 O S
• Calculated formula: C8 H13 F3 N2 O S
• SMILES: S(=O)(N[C@](C(F)(F)F)(C#N)C)C(C)(C)C
• Title of publication: Solvent-controlled asymmetric Strecker reaction: stereoselective synthesis of alpha-trifluoromethylated alpha-amino acids.
• Authors of publication: Wang, Hua; Zhao, Xiaoming; Li, Youhua; Lu, Long
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1379 - 1381
• a: 9.969 ± 0.002 Å
• b: 10.816 ± 0.002 Å
• c: 11.889 ± 0.003 Å
• α: 90°
• β: 112.1 ± 0.004°
• γ: 90°
• Cell volume: 1187.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No