Information card for entry 1543723

Structure parameters

• Formula: C23 H24 Br N O
• Calculated formula: C23 H24 Br N O
• SMILES: Brc1ccc(C2=C3C(C(=O)N(c4c3cccc4)C)(CC(C2)(C)C)C)cc1
• Title of publication: Intermolecular Oxidative Decarbonylative [2+2+2] Carbocyclization of N-(2-Ethynylaryl)acrylamides with Tertiary Alkyl Aldehydes involving C(sp3)-H Functionalization
• Authors of publication: Li, Yang; Pan, Gao-Hui; Hu, Ming; Liu, Bang; Song, Ren-Jie; Li, Jin-Heng
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• a: 11.8036 ± 0.0009 Å
• b: 21.3495 ± 0.0016 Å
• c: 7.9601 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2006 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No