Information card for entry 4029583

Structure parameters

• Formula: C18 H16 O2
• Calculated formula: C18 H16 O2
• SMILES: O=C1Cc2ccc(CC(=O)Cc3ccc(C1)cc3)cc2
• Title of publication: Synthesis, structure, and transannular pi-pi interaction of three- and four-layered [3.3]paracyclophanes.
• Authors of publication: Shibahara, Masahiko; Watanabe, Motonori; Iwanaga, Tetsuo; Matsumoto, Taisuke; Ideta, Keiko; Shinmyozu, Teruo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 12
• Pages of publication: 4433 - 4442
• a: 6.1422 ± 0.001 Å
• b: 12.7937 ± 0.0019 Å
• c: 8.6322 ± 0.0014 Å
• α: 90°
• β: 105.27 ± 0.011°
• γ: 90°
• Cell volume: 654.38 ± 0.18 ų
• Cell temperature: 123.1 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 significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No