Information card for entry 7159347

Structure parameters

• Formula: C18 H17 Br2 N O2
• Calculated formula: C18 H17 Br2 N O2
• SMILES: BrC1(Br)[C@](OC(=NC1)c1ccccc1)(OCC)c1ccccc1
• Title of publication: Synthesis of <i>gem</i>-dibromo 1,3-oxazines by NBS-mediated electrophilic cyclization of propargylic amides.
• Authors of publication: Zhang, Huaxin; Xiong, Yongge; Bai, Jiang; Yang, Ruchun; Song, Xian-Rong; Xiao, Qiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 4578 - 4582
• a: 8.4782 ± 0.0013 Å
• b: 14.044 ± 0.002 Å
• c: 14.818 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1764.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No