Information card for entry 7124288

Structure parameters

• Formula: C22 H16 F6 N2 O4
• Calculated formula: C22 H16 F6 N2 O4
• 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: 6.9606 ± 0.0006 Å
• b: 15.3498 ± 0.001 Å
• c: 9.8404 ± 0.0007 Å
• α: 90°
• β: 93.958 ± 0.008°
• γ: 90°
• Cell volume: 1048.88 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No