Information card for entry 4105447

Structure parameters

• Formula: C27 H20 O2
• Calculated formula: C27 H20 O2
• SMILES: C1CC(O)C(c2c3ccccc3ccc12)=C1c2ccccc2Oc2ccccc12
• Title of publication: Synthesis of Chiroptical Molecular Switches by Pd-Catalyzed Domino Reactions
• Authors of publication: Lutz F. Tietze; Alexander Düfert; Florian Lotz; Lars Sölter; Kawon Oum; Thomas Lenzer; Tobias Beck; Regine Herbst-Irmer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17879 - 17884
• a: 34.173 ± 0.005 Å
• b: 6.704 ± 0.002 Å
• c: 16.712 ± 0.004 Å
• α: 90°
• β: 102.82 ± 0.02°
• γ: 90°
• Cell volume: 3733.2 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No