Information card for entry 2021802

Structure parameters

• Chemical name: 3-(5-Phenyl-1,3,4-oxadiazol-2-yl)-2<i>H</i>-chromen-2-one
• Formula: C17 H10 N2 O3
• Calculated formula: C17 H10 N2 O3
• SMILES: o1c2ccccc2cc(c1=O)c1oc(nn1)c1ccccc1
• Title of publication: Polymorphism of 3-(5-phenyl-1,3,4-oxadiazol-2-yl)- and 3-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-2<i>H</i>-chromen-2-ones
• Authors of publication: Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• a: 15.611 ± 0.005 Å
• b: 3.8414 ± 0.0009 Å
• c: 21.974 ± 0.007 Å
• α: 90°
• β: 90.74 ± 0.03°
• γ: 90°
• Cell volume: 1317.6 ± 0.7 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: 0.1488
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes