Information card for entry 7154955

Structure parameters

• Formula: C8 H7 N3 O2
• Calculated formula: C8 H7 N3 O2
• SMILES: O1C(=O)N(N=C1c1cnccc1)C
• Title of publication: I2 mediated synthesis of 5-substituted-3-methyl/benzyl-1,3,4-oxadiazol-2(3H)-ones via sequential condensation/oxidative cyclization and rearrangement.
• Authors of publication: Patel, Shyam Sunder; Chandna, Nisha; Kumar, Shreemoyee; Jain, Nidhi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 5683 - 5689
• a: 5.7205 ± 0.0015 Å
• b: 7.824 ± 0.002 Å
• c: 9.811 ± 0.003 Å
• α: 72.891 ± 0.004°
• β: 85.142 ± 0.004°
• γ: 74.695 ± 0.004°
• Cell volume: 404.78 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No