Information card for entry 2231536

Structure parameters

• Chemical name: (2<i>E</i>)-1-(2,4-Dimethylquinolin-3-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• Formula: C18 H15 N O S
• Calculated formula: C18 H15 N O S
• SMILES: O=C(c1c(C)nc2c(c1C)cccc2)/C=C/c1cccs1
• Title of publication: (2<i>E</i>)-1-(2,4-Dimethylquinolin-3-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• Authors of publication: Prasath, R.; Bhavana, P.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2283 - o2284
• a: 10.4935 ± 0.0004 Å
• b: 23.8464 ± 0.0008 Å
• c: 11.5464 ± 0.0004 Å
• α: 90°
• β: 93.756 ± 0.003°
• γ: 90°
• Cell volume: 2883.08 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0949
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes