Information card for entry 1505310

Structure parameters

• Formula: C26 H21 N
• Calculated formula: C26 H21 N
• SMILES: N1=CC2C(=CC(=C1c1ccccc1)c1ccccc1)c1ccccc1CC2
• 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: 18.143 ± 0.001 Å
• b: 5.596 ± 0.001 Å
• c: 18.413 ± 0.001 Å
• α: 90°
• β: 95.66 ± 0.01°
• γ: 90°
• Cell volume: 1860.3 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No