Information card for entry 1506031

Structure parameters

• Formula: C22 H22 O
• Calculated formula: C22 H22 O
• SMILES: C[C@@H]1CC2=C([C@H]3[C@@H](C2=O)CCCC3)c2ccc3ccccc3c12.C[C@H]1CC2=C([C@@H]3[C@H](C2=O)CCCC3)c2ccc3ccccc3c12
• Title of publication: Friedel-Crafts-type cyclization of 2,2-difluorovinyl ketones via alpha-fluorocarbocations and its application in domino cyclizations.
• Authors of publication: Ichikawa, Junji; Kaneko, Mikio; Yokota, Misaki; Itonaga, Masaaki; Yokoyama, Takaharu
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3167 - 3170
• a: 7.996 ± 0.005 Å
• b: 17.12 ± 0.009 Å
• c: 12.331 ± 0.007 Å
• α: 90°
• β: 105.079 ± 0.002°
• γ: 90°
• Cell volume: 1629.9 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No