Information card for entry 2020068

Structure parameters

• Chemical name: 2-Methyl-4-[(thiophen-2-yl)methylidene]-1,3-oxazol-5(4<i>H</i>)-one
• Formula: C9 H7 N O2 S
• Calculated formula: C9 H7 N O2 S
• Title of publication: Dihydrooxazolones and dihydroimidazolones derived from acylglycines: syntheses, molecular strctures and supramolecular assembly
• Authors of publication: Subbulakshmi, Karanth N.; Narayana, Badiadka; Yathirajan, Hemmige S.; Akkurt, Mehmet; Çelik, Ömer; Ersanlı, Cem Cüneyt; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• a: 12.2264 ± 0.0011 Å
• b: 9.8581 ± 0.0007 Å
• c: 15.8735 ± 0.0013 Å
• α: 90°
• β: 112.129 ± 0.01°
• γ: 90°
• Cell volume: 1772.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes