Information card for entry 4037499

Structure parameters

• Formula: C15 H12 N2 O3
• Calculated formula: C15 H12 N2 O3
• SMILES: N1=C(OC(=O)N1c1ccccc1)c1ccc(OC)cc1
• Title of publication: 1,3-Dipolar Cycloaddition of Nitrile Imine with Carbon Dioxide: Access to 1,3,4-Oxadiazole-2(3H)-ones.
• Authors of publication: Guo, Chun-Xiao; Zhang, Wen-Zhen; Zhang, Ning; Lu, Xiao-Bing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7637 - 7642
• a: 11.031 ± 0.002 Å
• b: 7.7855 ± 0.0015 Å
• c: 29.329 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2518.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No