Information card for entry 7156133

Structure parameters

• Formula: C19 H13 Cl F3 N3 O2
• Calculated formula: C19 H13 Cl F3 N3 O2
• Title of publication: A metal-free and mild approach to 1,3,4-oxadiazol-2(3H)-ones via oxidative C-C bond cleavage using molecular oxygen.
• Authors of publication: Lim, Bumhee; Park, Seunggun; Park, Jae Hyun; Gam, Jongsik; Kim, Sanghee; Yang, Jung Woon; Lee, Jeeyeon
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 2105 - 2113
• a: 5.77529 ± 0.00012 Å
• b: 22.1018 ± 0.0005 Å
• c: 14.0999 ± 0.0003 Å
• α: 90°
• β: 101.182 ± 0.0019°
• γ: 90°
• Cell volume: 1765.61 ± 0.07 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 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: 0.0647
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No