Information card for entry 1544356

Structure parameters

• Formula: C33 H46 Br N O5 Si
• Calculated formula: C33 H46 Br N O5 Si
• SMILES: Brc1ccc(CNC(=O)[C@@H]2[C@H](CC(=C[C@H]2[C@H](O)c2ccccc2)O[Si](C(C)C)(C(C)C)C(C)C)C(=O)OCC)cc1
• Title of publication: Stereodivergent, Diels‒Alder-initiated organocascades employing α,β-unsaturated acylammonium salts: scope, mechanism, and application
• Authors of publication: Abbasov, Mikail E.; Hudson, Brandi M.; Tantillo, Dean J.; Romo, Daniel
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1511
• a: 9.091 ± 0.0003 Å
• b: 18.1061 ± 0.0007 Å
• c: 20.6924 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3406 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No