Information card for entry 1553741

Structure parameters

• Formula: C19 H22 O3
• Calculated formula: C19 H22 O3
• SMILES: O(c1ccccc1CCC(=O)CCc1ccccc1OC)C
• Title of publication: A facile approach to ketones via Pd-catalyzed sequential carbonylation of olefins with formic acid
• Authors of publication: Chang, Wenju; Dai, Jie; Li, Jingfu; Shi, Yuan; Ren, Wenlong; Shi, Yian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1074
• a: 28.543 ± 0.006 Å
• b: 7.309 ± 0.0015 Å
• c: 16.361 ± 0.003 Å
• α: 90°
• β: 105.04 ± 0.03°
• γ: 90°
• Cell volume: 3296.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1583
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No