Information card for entry 4035143

Structure parameters

• Common name: Marshal Law/Mitchell ether from acetone
• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• SMILES: O1C[C@H]2[C@]3(O[C@@H](C2)C=CC3=O)C1.O1C[C@@H]2[C@@]3(O[C@H](C2)C=CC3=O)C1
• 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: 16.9246 ± 0.0007 Å
• b: 7.3318 ± 0.0003 Å
• c: 12.7929 ± 0.0006 Å
• α: 90°
• β: 108.147 ± 0.002°
• γ: 90°
• Cell volume: 1508.48 ± 0.11 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No