Information card for entry 4035144

Structure parameters

• Common name: Zwick/Mitchell II-2 f7-11
• Formula: C17 H28 O3 Si
• Calculated formula: C17 H28 O3 Si
• SMILES: [Si](OC[C@@]12O[C@]3(C(=O)C=C2)[C@H](C1)CCC3)(C(C)(C)C)(C)C.[Si](OC[C@]12O[C@@]3(C(=O)C=C2)[C@@H](C1)CCC3)(C(C)(C)C)(C)C
• Title of publication: Oxidopyrylium-Alkene [5 + 2] Cycloaddition Conjugate Addition Cascade (C³) Sequences: Scope, Limitation, and Computational Investigations.
• Authors of publication: Kaufman, Riley H.; Law, Chunyin M.; Simanis, Justin A.; Woodall, Erica L.; Zwick, 3rd, Christian R; Wedler, Henry B.; Wendelboe, Paul; Hamaker, Christopher G.; Goodell, John R.; Tantillo, Dean J.; Mitchell, T. Andrew
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9818 - 9838
• a: 18.5504 ± 0.0009 Å
• b: 8.0039 ± 0.0004 Å
• c: 11.6981 ± 0.0006 Å
• α: 90°
• β: 96.643 ± 0.003°
• γ: 90°
• Cell volume: 1725.22 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No