Information card for entry 1551569

Structure parameters

• Common name: (E)-1-(2-hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
• Formula: C14 H12 O2 S
• Calculated formula: C14 H12 O2 S
• SMILES: s1c(/C=C/C(=O)c2c(O)cccc2)ccc1C
• Title of publication: Crystal Structure and Hirshfeld Surfaces of (<i>E</i>)-1-(2-Hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
• Authors of publication: SREENATHA, N. R.; LAKSHMINARAYANA, B. N.; GANESHA, D. P.; VIJAYSHANKAR, S.; NAGARAJU, S.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2018
• Journal volume: 34
• Journal issue: 0
• Pages of publication: 23
• a: 8.253 ± 0.0005 Å
• b: 13.153 ± 0.0014 Å
• c: 14.157 ± 0.0011 Å
• α: 90°
• β: 125.579 ± 0.006°
• γ: 90°
• Cell volume: 1249.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No