Information card for entry 1511865

Structure parameters

• Formula: C23 H24 O2
• Calculated formula: C23 H24 O2
• SMILES: C1(=O)C(=C([C@H]([C@H](C=C)c2ccccc2)O1)CCCC)c1ccccc1.C1(=O)C(=C([C@@H]([C@@H](C=C)c2ccccc2)O1)CCCC)c1ccccc1
• Title of publication: Selective Syntheses of Δα,βand Δβ,γButenolides from Allylic Cyclopropenecarboxylates via Tandem Ring Expansion/[3,3]-Sigmatropic Rearrangements
• Authors of publication: Xie, Xiaocong; Li, Yi; Fox, Joseph M.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1500
• a: 17.444 ± 0.004 Å
• b: 8.121 ± 0.002 Å
• c: 26.134 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3702.2 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1059
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No