Information card for entry 7116909

Structure parameters

• Formula: C12 H9 N3 O2
• Calculated formula: C12 H9 N3 O2
• SMILES: c1(ccccc1c1nnc(c2ccco2)o1)N
• Title of publication: Intramolecular decarboxylative coupling as the key step in copper-catalyzed domino reaction: facile access to 2-(1,3,4-oxadiazol-2-yl)aniline derivatives
• Authors of publication: Cheng Xu; Feng-Cheng Jia; Qun Cai; Deng-Kui Li; Zhi-Wen Zhou; An-Xin Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6629
• a: 11.5359 ± 0.0011 Å
• b: 15.7377 ± 0.0015 Å
• c: 23.975 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4352.6 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0729
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No