Information card for entry 4512454

Structure parameters

• Formula: C17 H26 O4
• Calculated formula: C17 H26 O4
• SMILES: O=C(CCc1c(OC)cc(OC)cc1OC)CCCCC
• Title of publication: Catalytic Direct Dehydrogenative Cross-Couplings of C‒H (Pro)Nucleophiles and Allylic Alcohols without an Additional Oxidant
• Authors of publication: Weiss, Marcel; Peters, René
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 310
• a: 5.4051 ± 0.0006 Å
• b: 35.529 ± 0.004 Å
• c: 16.8799 ± 0.0019 Å
• α: 90°
• β: 99.541 ± 0.008°
• γ: 90°
• Cell volume: 3196.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No