Information card for entry 7150675

Structure parameters

• Formula: C41 H39 Cl4 O2
• Calculated formula: C41 H39 Cl4 O2
• SMILES: Clc1ccc(C(=C2C(=C(C)C)C(C3C2(c2ccccc2C=3c2ccccc2)CC(=O)OCC)(C)C)c2ccc(Cl)cc2)cc1.ClCCl
• Title of publication: Triflic imide-catalyzed cascade cycloaddition and Friedel‒Crafts reaction of diarylvinylidenecyclopropanes with ethyl 5,5-diarylpenta-2,3,4-trienoate
• Authors of publication: Li, Wei; Shi, Min
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1775 - 1777
• a: 11.091 ± 0.0008 Å
• b: 12.2148 ± 0.0008 Å
• c: 27.0216 ± 0.0019 Å
• α: 90°
• β: 99.362 ± 0.001°
• γ: 90°
• Cell volume: 3612 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No