Information card for entry 4129785

Structure parameters

• Formula: C30 H24 N2
• Calculated formula: C30 H24 N2
• SMILES: C1(=C(Cc2c1cccc2)N1c2c(cccn2)CC1)C(=C\c1ccccc1)/c1ccccc1
• Title of publication: Bifunctional Ligand-Assisted Catalytic Ketone α-Alkenylation with Internal Alkynes: Controlled Synthesis of Enones and Mechanistic Studies.
• Authors of publication: Mo, Fanyang; Lim, Hee Nam; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 49
• Pages of publication: 15518 - 15527
• a: 7.739 ± 0.0001 Å
• b: 12.2403 ± 0.0002 Å
• c: 12.9606 ± 0.0002 Å
• α: 109.504 ± 0.001°
• β: 103.014 ± 0.001°
• γ: 104.003 ± 0.001°
• Cell volume: 1058.19 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No