Information card for entry 4513805

Structure parameters

• Formula: C11 H11 N O
• Calculated formula: C11 H11 N O
• SMILES: N(C(=O)C#Cc1ccccc1)(C)C
• Title of publication: Copper-Catalyzed Carbamoylation of Terminal Alkynes with Formamides via Cross-Dehydrogenative Coupling
• Authors of publication: Wu, Jin-Ji; Li, Yinwu; Zhou, Hai-Yun; Wen, A-Hao; Lun, Chu-Chu; Yao, Su-Yang; Ke, Zhuofeng; Ye, Bao-Hui
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 1263
• a: 7.5306 ± 0.0007 Å
• b: 6.1547 ± 0.0005 Å
• c: 20.6613 ± 0.0016 Å
• α: 90°
• β: 91.838 ± 0.008°
• γ: 90°
• Cell volume: 957.13 ± 0.14 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.0938
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0739
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No