Information card for entry 1508644

Structure parameters

• Formula: C21 H23 N O2
• Calculated formula: C21 H23 N O2
• SMILES: c1(ccc(cc1)C)NC(=O)[C@]1(c2ccccc2)C(=O)CC(C1)(C)C
• Title of publication: Transition-metal-free α-arylation of β-keto amides via an interrupted insertion reaction of arynes.
• Authors of publication: Mohanan, Kishor; Coquerel, Yoann; Rodriguez, Jean
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4686 - 4689
• a: 10.7579 ± 0.0003 Å
• b: 11.8769 ± 0.0003 Å
• c: 13.9733 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1785.38 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No