Information card for entry 4038490

Structure parameters

• Formula: C29 H28 Br N O4 S
• Calculated formula: C29 H28 Br N O4 S
• SMILES: Brc1ccc(C(=C\[C@]23CN(S(=O)(=O)c4ccc(cc4)C)C[C@H]2[C@@H]3c2ccccc2)\C(=O)OCC)cc1.Brc1ccc(C(=C\[C@@]23CN(S(=O)(=O)c4ccc(cc4)C)C[C@@H]2[C@H]3c2ccccc2)\C(=O)OCC)cc1
• Title of publication: Gold-Catalyzed Diastereoselective Formal Intermolecular [4 + 2 + 1] Cycloaddition of 1,3-Dien-8-yne with Diazo Ester.
• Authors of publication: Wang, Yu-Jiang; Li, Xiao-Xiao; Chen, Zili
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 27.088 ± 0.004 Å
• b: 8.3022 ± 0.0011 Å
• c: 11.4695 ± 0.0016 Å
• α: 90°
• β: 96.808 ± 0.002°
• γ: 90°
• Cell volume: 2561.2 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No