Information card for entry 2204598

Structure parameters

• Chemical name: 2-(3-Phenyl-1,2,4-oxadiazol-5-yl)-4H-1-benzopyran-3-ol
• Formula: C17 H12 N2 O3
• Calculated formula: C17 H12 N2 O3
• SMILES: o1nc(nc1C1=C(O)Cc2c(O1)cccc2)c1ccccc1
• Title of publication: 2-(3-Phenyl-1,2,4-oxadiazol-5-yl)-4<i>H</i>-1-benzopyran-3-ol
• Authors of publication: Wang, Hai-Bo; Chen, Jia-Hui; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1917 - o1918
• a: 5.675 ± 0.001 Å
• b: 9.346 ± 0.002 Å
• c: 25.44 ± 0.005 Å
• α: 90°
• β: 92.06 ± 0.03°
• γ: 90°
• Cell volume: 1348.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes