Information card for entry 4029502

Structure parameters

• Formula: C13 H16 N2 O
• Calculated formula: C13 H16 N2 O
• SMILES: O=C1N(C=C(N1)c1ccccc1)C(C)(C)C
• Title of publication: Cu(I)-Catalyzed C‒H α-Amination of Aryl Ketones: Direct Synthesis of Imidazolinones
• Authors of publication: Zhao, Baoguo; Du, Haifeng; Shi, Yian
• Journal of publication: Journal of organic chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 4411 - 4413
• a: 10.3603 ± 0.0005 Å
• b: 19.5772 ± 0.0009 Å
• c: 18.0785 ± 0.0008 Å
• α: 90°
• β: 91.33 ± 0.003°
• γ: 90°
• Cell volume: 3665.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1378
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4024564
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No