Information card for entry 4032864

Structure parameters

• Formula: C40 H40 N2
• Calculated formula: C40 H40 N2
• SMILES: n1c(c2ccccc2c(c1c1ccc(cc1)CCCC)c1nc(c2c(c1c1ccc(cc1)CCCC)cccc2)C)C
• Title of publication: Selective Synthesis of Alkynylated Isoquinolines and Biisoquinolines via Rh(III) Catalyzed C-H Activation/1,3-Diyne Strategy.
• Authors of publication: Feng, Ruokun; Ning, Hanqi; Su, Han; Gao, Yuan; Yin, Haotian; Wang, Yudan; Yang, Zhen; Qi, Chenze
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10408 - 10417
• a: 11.8453 ± 0.0011 Å
• b: 12.0707 ± 0.0012 Å
• c: 12.4256 ± 0.0012 Å
• α: 88.758 ± 0.002°
• β: 71.129 ± 0.001°
• γ: 73.239 ± 0.001°
• Cell volume: 1604.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1279
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No