Information card for entry 7126672

Structure parameters

• Formula: C18 H15 N3
• Calculated formula: C18 H15 N3
• SMILES: N1(c2ccccc2CC1)C(c1ccc(cc1C#N)C)C#N
• Title of publication: Direct synthesis of 2-substituted benzonitriles via alkylcyanation of arynes with N,N-disubstituted aminomalononitriles.
• Authors of publication: Bao, Wen; Gao, Zhu-Peng; Jin, Da-Ping; Xue, Cao-Gen; Liang, Huan; Lei, Ling-Sheng; Xu, Xue-Tao; Zhang, Kun; Wang, Shao-Hua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 55
• Pages of publication: 7641 - 7644
• a: 8.0685 ± 0.0011 Å
• b: 8.5074 ± 0.0008 Å
• c: 10.8878 ± 0.0013 Å
• α: 93.111 ± 0.009°
• β: 96.047 ± 0.01°
• γ: 91.869 ± 0.009°
• Cell volume: 741.55 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No