Information card for entry 4030382

Structure parameters

• Formula: C47.25 H44 N4
• Calculated formula: C42 H38 N4
• SMILES: n1(c2c3c(N(C)C)cccc3ccc2c(c1c1ccccc1)c1c2c(n(c1c1ccccc1)C)c1c(N(C)C)cccc1cc2)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: 11.1 ± 0.003 Å
• b: 12.008 ± 0.003 Å
• c: 16.129 ± 0.004 Å
• α: 97.232 ± 0.006°
• β: 104.7 ± 0.005°
• γ: 116.149 ± 0.005°
• Cell volume: 1795.3 ± 0.8 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: 0.1301
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No