Information card for entry 1518074

Structure parameters

• Formula: C22 H20 O6
• Calculated formula: C22 H20 O6
• SMILES: O1C2=C(O[C@@H](c3c2cccc3)CC(=O)OC)c2ccccc2[C@@H]1CC(=O)OC
• 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: 9.9407 ± 0.0014 Å
• b: 14.417 ± 0.002 Å
• c: 6.4365 ± 0.0012 Å
• α: 90°
• β: 97.175 ± 0.006°
• γ: 90°
• Cell volume: 915.2 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No