Information card for entry 4038081

Structure parameters

• Formula: C27 H28 N2 O6 S
• Calculated formula: C27 H28 N2 O6 S
• SMILES: S(=O)(=O)(N(C(=C\c1ccccc1)/OC(=O)NCC[C@H](O)C(=O)c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Synthesis of Amide Enol Carbamates and Carbonates through Cu(OTf)₂-Catalyzed Reactions of Ynamides with <i>t</i>-Butyl Carbamates/Carbonates.
• Authors of publication: Han, Pan; Mao, Zhuo-Ya; Li, Ming; Si, Chang-Mei; Wei, Bang-Guo; Lin, Guo-Qiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4740 - 4752
• a: 10.0988 ± 0.0002 Å
• b: 9.9019 ± 0.0002 Å
• c: 13.2271 ± 0.0003 Å
• α: 90°
• β: 97.768 ± 0.001°
• γ: 90°
• Cell volume: 1310.54 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No