Information card for entry 2208157

Structure parameters

• Chemical name: (3S)-4-[(1S)-1-(Dibenzylamino)-2-phenylethyl]-1,3,2-dioxathiane
• Formula: C25 H27 N O3 S
• Calculated formula: C25 H27 N O3 S
• SMILES: S1(O[C@H]([C@@H](N(Cc2ccccc2)Cc2ccccc2)Cc2ccccc2)CCO1)=O
• Title of publication: (3<i>S</i>)-4-[(1<i>S</i>)-1-(Dibenzylamino)-2-phenylethyl]-1,3,2-dioxathiane
• Authors of publication: Tan, Bin; Zheng, Jian-Feng; Kong, Xiang-Jiang; Jin, Li-Ren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o425 - o426
• a: 10.855 ± 0.002 Å
• b: 11.643 ± 0.002 Å
• c: 18.002 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2275.2 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No