Information card for entry 1518075

Structure parameters

• Formula: C19 H14 O4
• Calculated formula: C19 H14 O4
• SMILES: c1(=O)c2ccccc2cc(c2ccccc2/C=C/C(=O)OC)o1
• 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: 7.334 ± 0.005 Å
• b: 11.646 ± 0.011 Å
• c: 17.387 ± 0.011 Å
• α: 87.438 ± 0.012°
• β: 82.139 ± 0.012°
• γ: 81.481 ± 0.012°
• Cell volume: 1454.4 ± 1.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1375
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2533
• Weighted residual factors for all reflections included in the refinement: 0.2807
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No