Information card for entry 1506030

Structure parameters

• Formula: C24 H20 N2
• Calculated formula: C24 H20 N2
• SMILES: n1(nc(c2ccccc2)c2c1c1ccccc1C(C2)C)c1ccccc1
• 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: 8.314 ± 0.002 Å
• b: 20.024 ± 0.001 Å
• c: 10.969 ± 0.001 Å
• α: 90°
• β: 102.5 ± 0.01°
• γ: 90°
• Cell volume: 1782.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No