Information card for entry 4035146

Structure parameters

• Common name: Law/Mitchell CML-II-66
• Formula: C10 H12 O5
• Calculated formula: C10 H12 O5
• SMILES: O[C@H]1O[C@H]2[C@@H]3O[C@@]4([C@H]([C@H]13)COC4)C(=O)C2.O=C1C[C@@H]2O[C@@H](O)[C@@H]3[C@@H]4[C@@]1(COC4)O[C@H]23
• 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: 8.392 ± 0.002 Å
• b: 19.953 ± 0.006 Å
• c: 10.911 ± 0.003 Å
• α: 90°
• β: 94.638 ± 0.005°
• γ: 90°
• Cell volume: 1821 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No