Information card for entry 7121273

Structure parameters

• Formula: C12 H12 N2 O
• Calculated formula: C12 H12 N2 O
• SMILES: O=C1c2c(N(CC#N)CCC1)cccc2
• Title of publication: Copper-catalyzed synthesis of α-amino nitriles through methyl transfer from DMF to aromatic amines.
• Authors of publication: Yuan, Zaifeng; Li, Na; Zhu, Chunyu; Xia, Chengfeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 23
• Pages of publication: 2854 - 2857
• a: 10.4481 ± 0.0012 Å
• b: 7.0131 ± 0.0008 Å
• c: 13.7142 ± 0.0016 Å
• α: 90°
• β: 99.787 ± 0.002°
• γ: 90°
• Cell volume: 990.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No