Information card for entry 1518073

Structure parameters

• Formula: C22 H18 O6
• Calculated formula: C22 H18 O6
• SMILES: O(C)C(=O)/C=C/c1ccccc1C(=O)C(=O)c1c(/C=C/C(=O)OC)cccc1
• Title of publication: Changing reaction pathways of the dimerization of 2-formylcinnamates by N-heterocyclic carbene/lewis Acid cooperative catalysis: an unusual cleavage of the carbon-carbon bond.
• Authors of publication: Dang, Hai-Yan; Wang, Zi-Tian; Cheng, Ying
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5520 - 5523
• a: 21.979 ± 0.007 Å
• b: 3.805 ± 0.0012 Å
• c: 12.816 ± 0.004 Å
• α: 90°
• β: 125.112 ± 0.004°
• γ: 90°
• Cell volume: 876.8 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No