Information card for entry 7126673

Structure parameters

• Formula: C17 H13 N3
• Calculated formula: C17 H13 N3
• SMILES: N1(C(c2c(C#N)cccc2)C#N)c2c(cccc2)CC1
• 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: 8.4918 ± 0.0005 Å
• b: 10.0409 ± 0.0005 Å
• c: 16.7446 ± 0.0007 Å
• α: 90°
• β: 100.191 ± 0.005°
• γ: 90°
• Cell volume: 1405.21 ± 0.13 ų
• Cell temperature: 295.72 ± 0.11 K
• Ambient diffraction temperature: 295.72 ± 0.11 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No