Information card for entry 4032865

Structure parameters

• Formula: C24 H17 N
• Calculated formula: C24 H17 N
• SMILES: n1c(c2ccccc2c(c1C#Cc1ccccc1)c1ccccc1)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: 8.4609 ± 0.0007 Å
• b: 12.4431 ± 0.0011 Å
• c: 8.234 ± 0.0008 Å
• α: 90°
• β: 99.375 ± 0.002°
• γ: 90°
• Cell volume: 855.3 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No