Information card for entry 4028031

Structure parameters

• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: O(c1c(c(OC)cc(c1)OC)CCC(=O)c1ccccc1)C
• Title of publication: Heterobimetallic Pd-Sn Catalysis: Michael Addition Reaction with C-, N-, O-, and S-Nucleophiles and in Situ Diagnostics
• Authors of publication: Debjit Das; Sanjay Pratihar; Sujit Roy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2430 - 2442
• a: 8.681 ± 0.005 Å
• b: 9.419 ± 0.005 Å
• c: 11.422 ± 0.01 Å
• α: 100.02 ± 0.03°
• β: 97.28 ± 0.03°
• γ: 116.291 ± 0.018°
• Cell volume: 802.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.123
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No