Information card for entry 4033779

Structure parameters

• Formula: C22 H18 Br N O2
• Calculated formula: C22 H18 Br N O2
• SMILES: Brc1c(C(=O)NC(c2ccccc2)C(=O)c2ccc(cc2)C)cccc1
• Title of publication: Palladium-Catalyzed C-N Bond Cleavage of 2 H-Azirines for the Synthesis of Functionalized α-Amido Ketones.
• Authors of publication: Xu, Fen; Si, Xiao-Ju; Song, Yuan-Yuan; Wang, Xing-Dong; Liu, Chun-Sen; Geng, Peng-Fei; Du, Miao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 2200 - 2208
• a: 9.6497 ± 0.0006 Å
• b: 20.2453 ± 0.001 Å
• c: 9.9639 ± 0.0006 Å
• α: 90°
• β: 104.568 ± 0.006°
• γ: 90°
• Cell volume: 1883.98 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No