Information card for entry 7151034

Structure parameters

• Formula: C18 H18 O
• Calculated formula: C18 H18 O
• SMILES: c1ccccc1/C=C1\[C@@H](C)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O.c1ccccc1/C=C1\[C@H](C)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O
• Title of publication: The conjugate addition‒Peterson olefination reaction for the preparation of cross-conjugated cyclopentenone, PPAR-γ ligands
• Authors of publication: Iqbal, Mazhar; Duffy, Patricia; Evans, Paul; Cloughley, George; Allan, Bernard; Lledó, Agustí; Verdaguer, Xavier; Riera, Antoni
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 24
• Pages of publication: 4649 - 4661
• a: 8.8975 ± 0.0005 Å
• b: 12.1847 ± 0.0007 Å
• c: 24.8677 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2696 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No