Information card for entry 4035147

Structure parameters

• Common name: CML-II-141 from acetone
• Formula: C17 H16 O3
• Calculated formula: C17 H16 O3
• SMILES: O1[C@@]23c4c(cccc4)CC[C@H]2[C@H](C(=O)C)[C@@H]1C=CC3=O.O1[C@]23c4c(cccc4)CC[C@@H]2[C@@H](C(=O)C)[C@H]1C=CC3=O
• 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: 17.855 ± 0.003 Å
• b: 7.9583 ± 0.0015 Å
• c: 18.76 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2665.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No