Information card for entry 2243816

Structure parameters

• Chemical name: (<i>Z</i>)-4-(2-Methoxybenzylidene)-3-phenylisoxazol-5(4<i>H</i>)-one
• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: O1N=C(c2ccccc2)C(=C\c2ccccc2OC)\C1=O
• Title of publication: Structural study and Hirshfeld surface analysis of (<i>Z</i>)-4-(2-methoxybenzylidene)-3-phenylisoxazol-5(4<i>H</i>)-one
• Authors of publication: Benouatas, Assia; Laroum, Rima; Hamdouni, Noudjoud; Zemamouche, Wissame; Debache, Abdelmadjid; Boudjada, Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 564 - 568
• a: 20.3883 ± 0.0006 Å
• b: 7.5925 ± 0.0002 Å
• c: 17.9858 ± 0.0005 Å
• α: 90°
• β: 95.791 ± 0.001°
• γ: 90°
• Cell volume: 2769.96 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes