Information card for entry 1544312

Structure parameters

• Chemical name: 3-[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-4<i>H</i>-chromen-4-one
• Formula: C16 H9 N3 O3
• Calculated formula: C16 H9 N3 O3
• SMILES: C1(=O)c2ccccc2OC=C1c1oc(nn1)c1ccncc1
• Title of publication: 3-[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-4<i>H</i>-chromen-4-one
• Authors of publication: Koh, Dongsoo
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161625
• a: 6.7439 ± 0.0002 Å
• b: 10.8441 ± 0.0003 Å
• c: 17.7415 ± 0.0006 Å
• α: 90°
• β: 100.732 ± 0.0013°
• γ: 90°
• Cell volume: 1274.77 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.061
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes