Information card for entry 4035148

Structure parameters

• Common name: CML-II-142
• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: O[C@]1(O[C@@H]2CC(=O)[C@@]34O[C@@H]2[C@@H]1[C@@H]3CCc1ccccc41)C.O[C@@]1(O[C@H]2CC(=O)[C@]34O[C@H]2[C@H]1[C@H]3CCc1ccccc41)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: 7.6447 ± 0.0003 Å
• b: 10.7486 ± 0.0003 Å
• c: 16.9041 ± 0.0005 Å
• α: 90°
• β: 99.104 ± 0.002°
• γ: 90°
• Cell volume: 1371.51 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No