Information card for entry 2227177

Structure parameters

• Chemical name: (<i>E</i>)-1-(2,5-Dimethyl-3-thienyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
• Formula: C15 H14 O2 S
• Calculated formula: C15 H14 O2 S
• SMILES: s1c(cc(C(=O)/C=C/c2c(O)cccc2)c1C)C
• Title of publication: (<i>E</i>)-1-(2,5-Dimethyl-3-thienyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
• Authors of publication: Asiri, Abdullah M.; Khan, Salman A.; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2259 - o2260
• a: 7.6095 ± 0.0003 Å
• b: 7.79 ± 0.0003 Å
• c: 12.3109 ± 0.0007 Å
• α: 98.527 ± 0.002°
• β: 91.943 ± 0.002°
• γ: 115.551 ± 0.001°
• Cell volume: 647.19 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes