Information card for entry 7156548

Structure parameters

• Chemical name: 3-(2-Fluorophenyl)-3-((6-methoxybenzo[d]thiazol-2-yl)amino)-1-phenyl propan-1-one
• Formula: C46 H37 F2 N4 O4 S2
• Calculated formula: C46 H37 F2 N4 O4 S2
• Title of publication: Asymmetric synthesis of β-amino ketones by using cinchona alkaloid-based chiral phase transfer catalysts.
• Authors of publication: Li, Weihua; Wang, Yifeng; Xu, Danqian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 45
• Pages of publication: 8704 - 8709
• a: 8.434 ± 0.007 Å
• b: 10.662 ± 0.01 Å
• c: 44.27 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3981 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No