Information card for entry 4026230

Structure parameters

• Formula: C21 H18 O4
• Calculated formula: C21 H18 O4
• SMILES: O(C)c1cc2c(c(c3ccccc3)c3c(CCOC3=O)c2)c(OC)c1
• Title of publication: Direct Displacement of Alkoxy Groups of Vinylogous Esters by Grignard Reagents
• Authors of publication: Anthony J. Brockway; Marcos González-López; James C. Fettinger; Jared T. Shaw
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3515 - 3518
• a: 10.5715 ± 0.0013 Å
• b: 10.8354 ± 0.0013 Å
• c: 15.3212 ± 0.0019 Å
• α: 89.97 ± 0.0018°
• β: 110.615 ± 0.0016°
• γ: 90.8135 ± 0.0018°
• Cell volume: 1642.4 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No