Information card for entry 4514662

Structure parameters

• Formula: C24.5 H0.5 Cl1.5 N2 O2 S3
• Calculated formula: C24.5 H24.5 Cl1.5 N2 O2 S3
• SMILES: S(=O)(=O)(N1C(=S)N[C@@H]([C@@H](SCc2ccccc2)C1)c1ccccc1)c1ccc(cc1)C.ClC(Cl)Cl
• Title of publication: Enantioselective Construction of Chiral Sulfides via Catalytic Electrophilic Azidothiolation and Oxythiolation of N-Allyl Sulfonamides
• Authors of publication: Liang, Yaoyu; Zhao, Xiaodan
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 6896
• a: 5.7084 ± 0.0001 Å
• b: 14.6112 ± 0.0002 Å
• c: 15.7856 ± 0.0002 Å
• α: 72.801 ± 0.001°
• β: 87.877 ± 0.001°
• γ: 87.344 ± 0.001°
• Cell volume: 1256.02 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No