Information card for entry 7107503

Structure parameters

• Formula: C22 H32 N2 O
• Calculated formula: C22 H32 N2 O
• SMILES: C1(c2ccc(cc2)C(C)(C)C)=CC(N(C1=O)C(C)(C)C)=NC(C)(C)C
• Title of publication: Pd-catalyzed and CsF-promoted reaction of bromoalkynes with isocyanides: regioselective synthesis of substituted 5-iminopyrrolones
• Authors of publication: Li, Yibiao; Zhao, Jian; Chen, Huoji; Liu, Bifu; Jiang, Huanfeng
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 29
• Pages of publication: 3545 - 3547
• a: 13.143 ± 0.005 Å
• b: 14.656 ± 0.005 Å
• c: 11.278 ± 0.004 Å
• α: 90°
• β: 102.4 ± 0.03°
• γ: 90°
• Cell volume: 2121.7 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No