Information card for entry 2010194

Structure parameters

• Common name: monoacetylparacyclophane
• Chemical name: 4-acetyl(2.2)paracyclophane
• Formula: C18 H18 O
• Calculated formula: C18 H18 O
• SMILES: c12c(cc(cc1)CCc1ccc(CC2)cc1)C(=O)C
• Title of publication: 5-Acetyl[2.2]paracyclophane
• Authors of publication: Lindeman, Sergey V.; Struchkov, Yuri T.; Guryshev, Vyacheslav N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1747 - 1749
• a: 14.724 ± 0.003 Å
• b: 7.621 ± 0.002 Å
• c: 11.844 ± 0.002 Å
• α: 90°
• β: 95.17 ± 0.03°
• γ: 90°
• Cell volume: 1323.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections: 0.1668
• Weighted residual factors for significantly intense reflections: 0.1461
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No