Information card for entry 2235105

Structure parameters

• Chemical name: (<i>E</i>)-3-Dimethylamino-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
• Formula: C11 H15 N O S
• Calculated formula: C11 H15 N O S
• SMILES: CN(/C=C/C(=O)c1cc(sc1C)C)C
• Title of publication: (<i>E</i>)-3-Dimethylamino-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
• Authors of publication: Ghorab, Mostafa M.; Al-Said, Mansour S.; Ghabbour, Hazem A.; Chia, Tze Shyang; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1712 - o1713
• a: 5.9114 ± 0.0002 Å
• b: 7.5424 ± 0.0002 Å
• c: 13.994 ± 0.0004 Å
• α: 81.274 ± 0.002°
• β: 88.828 ± 0.003°
• γ: 69.119 ± 0.003°
• Cell volume: 575.83 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes