Information card for entry 1505309

Structure parameters

• Formula: C26 H21 N3
• Calculated formula: C26 H21 N3
• SMILES: n1c2C=C(c3ccccc3)C(c3ccccc3)N=Cc2n(c1c1ccccc1)C
• Title of publication: Novel synthesis of azepine derivatives via copper-mediated cyclization of 2-aza-hepta-2,4-dien-6-ynyl anions. Intramolecular addition of organocopper centers to the C-C triple bond.
• Authors of publication: Lyaskovskyy, Volodymyr; Bergander, Klaus; Fröhlich, Roland; Würthwein, Ernst-Ulrich
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1049 - 1052
• a: 23.712 ± 0.001 Å
• b: 15.364 ± 0.001 Å
• c: 12.061 ± 0.001 Å
• α: 90°
• β: 108.05 ± 0.01°
• γ: 90°
• Cell volume: 4177.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No