Information card for entry 1544442

Structure parameters

• Chemical name: 5-(2-Methylfuran-3-yl)-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine
• Formula: C13 H11 N3 O2
• Calculated formula: C13 H11 N3 O2
• SMILES: o1c(Nc2ccccc2)nnc1c1ccoc1C
• Title of publication: 5-(2-Methylfuran-3-yl)-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine
• Authors of publication: Paswan, Santosh; Bharty, Manoj K.; Gupta, Sushil K.; Butcher, Ray J.; Jasinski, Jerry P.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161724
• a: 20.8964 ± 0.0016 Å
• b: 5.9156 ± 0.0003 Å
• c: 21.9821 ± 0.0017 Å
• α: 90°
• β: 120.415 ± 0.01°
• γ: 90°
• Cell volume: 2343.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes