Information card for entry 1543317

Structure parameters

• Formula: C24 H19 Br N2 O2 S
• Calculated formula: C24 H19 Br N2 O2 S
• SMILES: Brc1ccc(cc1)[C@]1(N=C(SC1=O)c1ccccc1)[C@@H](NC(=O)c1ccccc1)C
• Title of publication: Chiral Phosphoric Acid Catalyzed Diastereo- and Enantioselective Mannich-Type Reaction between Enamides and Thiazolones.
• Authors of publication: Kikuchi, Jun; Momiyama, Norie; Terada, Masahiro
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2521 - 2523
• a: 11.3141 ± 0.0002 Å
• b: 13.0066 ± 0.0003 Å
• c: 13.3059 ± 0.0003 Å
• α: 107.027 ± 0.0007°
• β: 97.7315 ± 0.0007°
• γ: 113.173 ± 0.0007°
• Cell volume: 1650.25 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0532
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No