Information card for entry 2005769

Structure parameters

• Formula: C8 H7 N3 O2
• Calculated formula: C8 H7 N3 O2
• SMILES: O1C(=O)NN=C1c1c(N)cccc1
• Title of publication: 5-(2-Aminophenyl)-1,3,4-oxadiazol-2(3<i>H</i>)-one
• Authors of publication: Davidson, J. S.; Trotter, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3236 - 3238
• a: 6.4957 ± 0.0006 Å
• b: 24.723 ± 0.002 Å
• c: 5.1393 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 825.34 ± 0.12 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for all reflections: 1.6
• Goodness-of-fit parameter for significantly intense reflections: 1.51
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No