Information card for entry 2243781

Structure parameters

• Chemical name: (<i>Z</i>)-3-Methyl-4-(thiophen-2-ylmethylidene)isoxazol-5(4<i>H</i>)-one
• Formula: C9 H7 N O2 S
• Calculated formula: C9 H7 N O2 S
• SMILES: s1c(/C=C\2C(=NOC2=O)C)ccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-3-methyl-4-(thiophen-2-ylmethylidene)isoxazol-5(4<i>H</i>)-one
• Authors of publication: Laroum, Rima; Benouatas, Assia; Hamdouni, Noudjoud; Zemamouche, Wissame; Boudjada, Ali; Debache, Abdelmadjid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 378 - 382
• a: 10.466 ± 0.0004 Å
• b: 12.1614 ± 0.0005 Å
• c: 14.7636 ± 0.0006 Å
• α: 90°
• β: 110.362 ± 0.001°
• γ: 90°
• Cell volume: 1761.71 ± 0.12 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• 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: 0.1326
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes