Information card for entry 4037574

Structure parameters

• Formula: C31 H19 N
• Calculated formula: C31 H19 N
• SMILES: c1cccc2c1c(c1c3c2Cc2ccccc2C3(c2c1cccc2)c1ccccc1)C#N
• Title of publication: Synthesis of 1-Cyano-3-acylnaphthalenes via Formal [4+2] Benzannulation of 2-(2-Alkynylphenyl)acetonitriles and Alkynones.
• Authors of publication: Chen, Lu-Lu; Zhang, Jing-Wen; Yang, Wan-Wan; Fu, Ji-Ya; Zhu, Jun-Yan; Wang, Yan-Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 8090 - 8099
• a: 9.6195 ± 0.0003 Å
• b: 10.6241 ± 0.0004 Å
• c: 12.2816 ± 0.0005 Å
• α: 79.29 ± 0.001°
• β: 84.563 ± 0.001°
• γ: 71.676 ± 0.001°
• Cell volume: 1169.87 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.98 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: 0.0619
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No