Information card for entry 4037393

Structure parameters

• Formula: C23 H15 N O2
• Calculated formula: C23 H15 N O2
• SMILES: o1c(=O)c(c(c2ccc(cc12)c1ccccc1)c1ccccc1)CC#N
• Title of publication: Cyanomethylation and Cyclization of Aryl Alkynoates with Acetonitrile under Transition-Metal-Free Conditions: Synthesis of 3-Cyanomethylated Coumarins.
• Authors of publication: Yu, Yulan; Zhuang, Shengyi; Liu, Ping; Sun, Peipei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11489 - 11495
• a: 9.548 ± 0.003 Å
• b: 12.627 ± 0.004 Å
• c: 7.358 ± 0.002 Å
• α: 90°
• β: 109.129 ± 0.003°
• γ: 90°
• Cell volume: 838.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No