Information card for entry 4036123

Structure parameters

• Formula: C15 H10 Br N O2
• Calculated formula: C15 H10 Br N O2
• SMILES: BrC1N(C(=O)OC=1c1ccccc1)c1ccccc1
• 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: 25.171 ± 0.008 Å
• b: 6.816 ± 0.002 Å
• c: 7.736 ± 0.002 Å
• α: 90°
• β: 90.001 ± 0.002°
• γ: 90°
• Cell volume: 1327.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No