Information card for entry 4038082

Structure parameters

• Formula: C28 H28 Br N2 O5 S
• Calculated formula: C28 H29 Br N2 O5 S
• SMILES: S(=O)(=O)(N(/C(=C\c1ccc(Br)cc1)OC(=O)NC1OCCCC1)Cc1ccccc1)c1ccc(C)cc1
• 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: 8.3713 ± 0.001 Å
• b: 12.9078 ± 0.0015 Å
• c: 13.4996 ± 0.0015 Å
• α: 73.9 ± 0.004°
• β: 73.965 ± 0.004°
• γ: 79.977 ± 0.004°
• Cell volume: 1339.4 ± 0.3 ų
• Cell temperature: 274 ± 2 K
• Ambient diffraction temperature: 274 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No