Information card for entry 1511864

Structure parameters

• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: C1CCC=C[C@H]1[C@@H]1C=C(C(=O)O1)c1ccccc1.C1CCC=C[C@@H]1[C@H]1C=C(C(=O)O1)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: 11.487 ± 0.005 Å
• b: 6.052 ± 0.003 Å
• c: 36.08 ± 0.008 Å
• α: 90°
• β: 96.484 ± 0.012°
• γ: 90°
• Cell volume: 2492.2 ± 1.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0928
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2671
• Weighted residual factors for all reflections included in the refinement: 0.2747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No