Information card for entry 7155565

Structure parameters

• Formula: C11 H10 Br N O4 S
• Calculated formula: C11 H10 Br N O4 S
• SMILES: Br/C=C\1N(S(=O)(=O)c2ccc(cc2)C)C(=O)OC1
• Title of publication: PhI(OAc)2-Mediated 1,2-Aminohalogenation of Alkynes: A General Access to (E)-4-(Halomethylene)oxazolidin-2-ones
• Authors of publication: Wang, Ruijia; Xiang, Jiannan; Zou, Huaxu; Xiong, Yi; Yi, Niannian; Deng, Wei
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.1512 ± 0.001 Å
• b: 16.7902 ± 0.0019 Å
• c: 9.2892 ± 0.0011 Å
• α: 90°
• β: 97.105 ± 0.002°
• γ: 90°
• Cell volume: 1261.6 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No