Information card for entry 4022901

Structure parameters

• Formula: C34 H38 F2 N2 O3 S2
• Calculated formula: C34 H38 F2 N2 O3 S2
• SMILES: S(=O)(=O)(C(F)(F)[C@@H](NS(=O)C(C)(C)C)[C@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)c1ccccc1
• Title of publication: Stereoselective Synthesis of Di- and Monofluoromethylated Vicinal Ethylenediamines with Di- and Monofluoromethyl Sulfones
• Authors of publication: Jun Liu; Ya Li; Jinbo Hu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3119 - 3121
• a: 12.8346 ± 0.0005 Å
• b: 12.8346 ± 0.0005 Å
• c: 40.285 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6636 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No