Information card for entry 2021805

Structure parameters

• Chemical name: 3-[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-2<i>H</i>-chromen-2-one
• Formula: C16 H9 N3 O3
• Calculated formula: C16 H9 N3 O3
• SMILES: o1c2ccccc2cc(c1=O)c1oc(nn1)c1ccncc1
• 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: 20.931 ± 0.002 Å
• b: 3.7708 ± 0.0005 Å
• c: 16.0887 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1269.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes