Information card for entry 4030384

Structure parameters

• Formula: C37 H28 N2
• Calculated formula: C37 H28 N2
• SMILES: N(c1c(C#Cc2ccccc2)ccc2ccc3c(n(c(c4ccccc4)c3C#Cc3ccccc3)C)c12)(C)C
• Title of publication: Multiple Transformations of 2-Alkynyl-1,8-bis(dimethylamino)naphthalenes into Benzo[g]indoles. Pd/Cu-Dependent Switching of the Electrophilic and Nucleophilic Sites in Acetylenic Bond and a Puzzle of Porcelain Catalysis.
• Authors of publication: Filatova, Ekaterina A.; Pozharskii, Alexander F.; Gulevskaya, Anna V.; Ozeryanskii, Valery A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 872 - 881
• a: 9.2664 ± 0.0009 Å
• b: 14.6024 ± 0.0014 Å
• c: 20.5848 ± 0.0019 Å
• α: 100.749 ± 0.002°
• β: 101.079 ± 0.002°
• γ: 90.815 ± 0.002°
• Cell volume: 2681.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1498
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No