Information card for entry 4028818

Structure parameters

• Formula: C11 H10 N2 O
• Calculated formula: C11 H10 N2 O
• SMILES: O=C(N)/C(=C/c1ccc(cc1)C)C#N
• Title of publication: Homogeneous and Stereoselective Copper(II)-Catalyzed Monohydration of Methylenemalononitriles to 2-Cyanoacrylamides
• Authors of publication: Xiaoqing Xin; Dexuan Xiang; Jiming Yang; Qian Zhang; Fenguo Zhou; Dewen Dong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11956 - 11961
• a: 13.4278 ± 0.0011 Å
• b: 10.9087 ± 0.0009 Å
• c: 13.4767 ± 0.0011 Å
• α: 90°
• β: 99.609 ± 0.001°
• γ: 90°
• Cell volume: 1946.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0522
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No