Information card for entry 1550541

Structure parameters

• Chemical name: 5-[5-(4-Chlorophenyl)isoxazol-3-yl]-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine
• Formula: C17 H11 Cl N4 O2
• Calculated formula: C17 H11 Cl N4 O2
• SMILES: c1(ccc(cc1)Cl)c1cc(c2nnc(Nc3ccccc3)o2)no1
• Title of publication: 5-[5-(4-Chlorophenyl)isoxazol-3-yl]-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Yousif, Emad; Hayal Alotaibi, Mohammad; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: x190136
• a: 17.8925 ± 0.0015 Å
• b: 7.4168 ± 0.0006 Å
• c: 11.5006 ± 0.0009 Å
• α: 90°
• β: 102.061 ± 0.008°
• γ: 90°
• Cell volume: 1492.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes