Information card for entry 4117568

Structure parameters

• Formula: C30 H26 N2
• Calculated formula: C30 H26 N2
• SMILES: C1C(C[C@H]2[C@@H](c3ccccc3)N=C(c3ccccc3)N12)(c1ccccc1)c1ccccc1.C1C(C[C@@H]2[C@H](c3ccccc3)N=C(c3ccccc3)N12)(c1ccccc1)c1ccccc1
• Title of publication: Copper-Catalyzed Aerobic [3+2]-Annulation of N-Alkenyl Amidines
• Authors of publication: Yi-Feng Wang; Xu Zhu; Shunsuke Chiba
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 3679 - 3682
• a: 12.1452 ± 0.0004 Å
• b: 19.8949 ± 0.0007 Å
• c: 9.0046 ± 0.0003 Å
• α: 90°
• β: 90.59 ± 0.002°
• γ: 90°
• Cell volume: 2175.64 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No