Information card for entry 2228368

Structure parameters

• Chemical name: (2<i>E</i>)-3-(4-Ethoxyphenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one monohydrate
• Formula: C27 H25 N O3
• Calculated formula: C27 H25 N O3
• SMILES: O=C(c1c(nc2c(c1c1ccccc1)cccc2)C)/C=C/c1ccc(OCC)cc1.O
• Title of publication: (2<i>E</i>)-3-(4-Ethoxyphenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one monohydrate
• Authors of publication: Sarveswari, S.; Vijayakumar, V.; Prasath, R.; Narasimhamurthy, T.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3284
• a: 17.4256 ± 0.0004 Å
• b: 7.624 ± 0.0002 Å
• c: 18.4117 ± 0.0004 Å
• α: 90°
• β: 116.957 ± 0.001°
• γ: 90°
• Cell volume: 2180.28 ± 0.09 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: 0.075
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes