Information card for entry 2234974

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Methylphenyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
• Formula: C13 H11 N O S
• Calculated formula: C13 H11 N O S
• SMILES: s1c(ncc1)C(=O)/C=C/c1ccc(cc1)C
• Title of publication: (<i>E</i>)-3-(4-Methylphenyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
• Authors of publication: Palaniappan, Annamalai; Arulmozhivarman, Arumugam; Ramachandran, Rajamanickam; Srinivasan, Subramanian; Senthan, Sivakolunthu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1875
• a: 13.9486 ± 0.0009 Å
• b: 11.1773 ± 0.0008 Å
• c: 7.4579 ± 0.0005 Å
• α: 90°
• β: 102.061 ± 0.004°
• γ: 90°
• Cell volume: 1137.08 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes