Information card for entry 7107633

Structure parameters

• Formula: C28 H22 F N O2 S2
• Calculated formula: C28 H22 F N O2 S2
• SMILES: S(C(=O)[C@@H](NC(=O)c1ccccc1)[C@H](Sc1ccccc1)c1ccc(F)cc1)c1ccccc1
• Title of publication: Enantioselective synthesis of optically active cis-B-thio-a-amino acid derivatives through an organocatalytic cascade thio-Michael/ring opening proces
• Authors of publication: Zhi-Cong Geng; Ning Li; Jian Chen; Xiao-Fei Huang; Bin Wu; Guo-Gui Liu; Xing-Wang Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4713
• a: 5.3494 ± 0.0011 Å
• b: 10.901 ± 0.002 Å
• c: 11.123 ± 0.002 Å
• α: 73.698 ± 0.013°
• β: 82.129 ± 0.015°
• γ: 81.024 ± 0.015°
• Cell volume: 611.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0666
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No