Information card for entry 1502398

Structure parameters

• Formula: C22 H15 Br2 N O
• Calculated formula: C22 H15 Br2 N O
• SMILES: Brc1ccc(C(=O)c2c(c(c(cc2C)c2ccc(Br)cc2)C#N)C)cc1
• Title of publication: Tandem reactions of 1,2-allenic ketones leading to substituted benzenes and α,β-unsaturated nitriles.
• Authors of publication: Zhang, Xinying; Jia, Xuefei; Fang, Liangliang; Liu, Nan; Wang, Jianji; Fan, Xuesen
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5024 - 5027
• a: 7.8071 ± 0.0007 Å
• b: 30.742 ± 0.003 Å
• c: 8.1999 ± 0.0007 Å
• α: 90°
• β: 103.408 ± 0.001°
• γ: 90°
• Cell volume: 1914.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No