Information card for entry 2216423

Structure parameters

• Chemical name: 2-[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]phenol
• Formula: C14 H9 Br N2 O2
• Calculated formula: C14 H9 Br N2 O2
• SMILES: Brc1ccc(cc1)c1noc(n1)c1c(O)cccc1
• Title of publication: 2-[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]phenol
• Authors of publication: Li, Hai-lin; Wang, Hai-bo; Yin, Jun; Kang, Si-shun; Zeng, Hai-su
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4697 - o4697
• a: 6.395 ± 0.0013 Å
• b: 5.079 ± 0.001 Å
• c: 19.625 ± 0.004 Å
• α: 90°
• β: 98.65 ± 0.03°
• γ: 90°
• Cell volume: 630.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes