Information card for entry 4028189

Structure parameters

• Formula: C23 H21 F2 N O S2
• Calculated formula: C23 H21 F2 N O S2
• SMILES: S(c1ccccc1)C[C@H](Cc1ccccc1)NC(=O)C(Sc1ccccc1)(F)F
• Title of publication: Nucleophile-Dependent Regioselective Reaction of (S)-4-Benzyl-2-Fluoroalkyl-1,3-Oxazolines
• Authors of publication: Haizhen Jiang; Liuming Yan; Minjun Xu; Wenjun Lu; Yeshan Cai; Wen Wan; Jianhua Yao; Shaoxiong Wu; Shizheng Zhu; Jian Hao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4261 - 4269
• a: 5.3049 ± 0.0017 Å
• b: 12.08 ± 0.004 Å
• c: 17.045 ± 0.005 Å
• α: 90°
• β: 94.079 ± 0.004°
• γ: 90°
• Cell volume: 1089.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No