Information card for entry 1508580

Structure parameters

• Formula: C25 H20 Br N O
• Calculated formula: C25 H20 Br N O
• SMILES: Brc1ccc(cc1)[C@H]1C(=O)CC[C@@H]2c3c(cccc3)[C@H]1N=C2c1ccccc1.Brc1ccc(cc1)[C@@H]1C(=O)CC[C@H]2c3c(cccc3)[C@@H]1N=C2c1ccccc1
• Title of publication: A silver(I)-catalyzed tandem reaction of 2-alkynylbenzaldoxime with alkylidenecyclopropane.
• Authors of publication: Xiao, Qian; Ye, Shengqing; Wu, Jie
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3430 - 3433
• a: 14.013 ± 0.011 Å
• b: 9.655 ± 0.008 Å
• c: 15.244 ± 0.012 Å
• α: 90°
• β: 110.757 ± 0.01°
• γ: 90°
• Cell volume: 1929 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1034
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1507865
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No