Information card for entry 1503208

Structure parameters

• Formula: C18 H20 O2
• Calculated formula: C18 H20 O2
• SMILES: Oc1c([C@H]2CCCC[C@@H]2c2c(O)cccc2)cccc1.Oc1c([C@@H]2CCCC[C@H]2c2c(O)cccc2)cccc1
• Title of publication: Stereocontrolled synthesis of contiguous C(sp3)-C(aryl) bonds by lanthanide(III)-catalyzed domino aryl-Claisen [3,3]-sigmatropic rearrangements.
• Authors of publication: Ramadhar, Timothy R.; Kawakami, Jun-ichi; Lough, Alan J.; Batey, Robert A.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4446 - 4449
• a: 9.9559 ± 0.0003 Å
• b: 13.4641 ± 0.0003 Å
• c: 21.4149 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2870.61 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.1078
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No