Information card for entry 7061929

Structure parameters

• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: O(C(=O)/C(=C/c1ccccc1)/C=C(C(=O)OC)\c1ccccc1)C
• Title of publication: Palladium catalyzed synthesis of poly-substituted and poly-functionalised conjugated 1,3-dienes from allyl bromides and α-diazoesters
• Authors of publication: Khan, Hilal Ahmad; Wotsa, Vikiho; J., Lavanya; Sivasankar, Chinnapan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 41
• Pages of publication: 19940 - 19949
• a: 9.8517 ± 0.0005 Å
• b: 10.0871 ± 0.0005 Å
• c: 10.0861 ± 0.0005 Å
• α: 86.084 ± 0.002°
• β: 71.973 ± 0.002°
• γ: 64.392 ± 0.002°
• Cell volume: 856.98 ± 0.08 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No