Information card for entry 1555938

Structure parameters

• Formula: C29 H26 F N O2 S
• Calculated formula: C29 H26 F N O2 S
• SMILES: S(c1ccc(cc1)C)[C@@](c1ccccc1)(C(=O)OC)[C@@H](Nc1ccccc1)c1ccc(F)cc1
• Title of publication: Enantioselective Synthesis of α-Mercapto-β-amino Esters via Rh(II)/Chiral Phosphoric Acid-Cocatalyzed Three-Component Reaction of Diazo Compounds, Thiols, and Imines.
• Authors of publication: Xiao, Guolan; Ma, Chaoqun; Xing, Dong; Hu, Wenhao
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 6086 - 6089
• a: 10.243 ± 0.0003 Å
• b: 9.991 ± 0.0003 Å
• c: 12.37 ± 0.0004 Å
• α: 90°
• β: 106.182 ± 0.001°
• γ: 90°
• Cell volume: 1215.76 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No