Information card for entry 1502418

Structure parameters

• Formula: C11 H10 Br F3 O4
• Calculated formula: C11 H10 Br F3 O4
• SMILES: [Br](c1ccc(cc1)C(F)(F)F)(OC(=O)C)OC(=O)C
• Title of publication: Synthesis and structure of hypervalent diacetoxybromobenzene and aziridination of olefins with imino-λ3-bromane generated in situ under metal-free conditions.
• Authors of publication: Hoque, Md Mahbubul; Miyamoto, Kazunori; Tada, Norihiro; Shiro, Motoo; Ochiai, Masahito
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5428 - 5431
• a: 8.2071 ± 0.0013 Å
• b: 20.451 ± 0.003 Å
• c: 8.7017 ± 0.0015 Å
• α: 90°
• β: 119.334 ± 0.01°
• γ: 90°
• Cell volume: 1273.3 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No