Information card for entry 4036124

Structure parameters

• Formula: C16 H12 Br N O2
• Calculated formula: C16 H12 Br N O2
• SMILES: BrC1=C(c2ccccc2)OC(=O)N1c1ccc(cc1)C
• Title of publication: Palladium-catalyzed intramolecular cyclization of ynamides: synthesis of 4-halo-oxazolones.
• Authors of publication: Huang, Hai; He, Guangke; Zhu, Guohao; Zhu, Xiaolin; Qiu, Shineng; Zhu, Hongjun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 7
• Pages of publication: 3480 - 3487
• a: 5.6 ± 0.003 Å
• b: 10.424 ± 0.007 Å
• c: 12.43 ± 0.008 Å
• α: 86.634 ± 0.009°
• β: 81.768 ± 0.01°
• γ: 77.572 ± 0.01°
• Cell volume: 701 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No