Information card for entry 7125176

Structure parameters

• Formula: C17 H22 O2
• Calculated formula: C17 H22 O2
• Title of publication: SmCp^R₂-mediated cross-coupling of allyl and propargyl ethers with ketoesters and a telescoped approach to complex cycloheptanols.
• Authors of publication: Plesniak, Mateusz P.; Just-Baringo, Xavier; Ortu, Fabrizio; Mills, David P.; Procter, David J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 92
• Pages of publication: 13503 - 13506
• a: 8.9679 ± 0.0013 Å
• b: 11.9038 ± 0.0016 Å
• c: 14.801 ± 0.002 Å
• α: 91.758 ± 0.011°
• β: 94.311 ± 0.012°
• γ: 110.931 ± 0.013°
• Cell volume: 1468.8 ± 0.4 ų
• Cell temperature: 150.01 ± 0.11 K
• Ambient diffraction temperature: 150.01 ± 0.11 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1904
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No