Information card for entry 7156134

Structure parameters

• Formula: C11 H8 Cl N3 O2
• Calculated formula: C11 H8 Cl 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: 5.781 ± 0.0002 Å
• b: 8.5176 ± 0.0003 Å
• c: 11.7466 ± 0.0004 Å
• α: 102.453 ± 0.003°
• β: 90.5 ± 0.002°
• γ: 98.113 ± 0.002°
• Cell volume: 558.69 ± 0.03 ų
• Cell temperature: 295.6 ± 0.2 K
• Ambient diffraction temperature: 295.6 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No