Information card for entry 7124289

Structure parameters

• Formula: C9 H8 Br F3 N2 S
• Calculated formula: C9 H8 Br F3 N2 S
• Title of publication: Elemental sulfur-promoted one-pot synthesis of 2-(2,2,2-trifluoroethyl)benzoxazoles and their derivatives
• Authors of publication: Li, Zhengyu; Dong, Jingnan; Wang, Junwen; Yang, Ding-Yah; Weng, Zhiqiang
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 8.8272 ± 0.0017 Å
• b: 5.0631 ± 0.001 Å
• c: 12.707 ± 0.002 Å
• α: 90°
• β: 94.248 ± 0.016°
• γ: 90°
• Cell volume: 566.35 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.2252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No