Information card for entry 7126675

Structure parameters

• Formula: C18 H15 N3 O
• Calculated formula: C18 H15 N3 O
• SMILES: N1(c2c(cccc2)CC1)C(c1ccc(OC)cc1C#N)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: 9.278 ± 0.0004 Å
• b: 23.2807 ± 0.0007 Å
• c: 7.4089 ± 0.0003 Å
• α: 90°
• β: 102.52 ± 0.004°
• γ: 90°
• Cell volume: 1562.26 ± 0.11 ų
• Cell temperature: 292.77 ± 0.1 K
• Ambient diffraction temperature: 292.77 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No