Information card for entry 2230466

Structure parameters

• Chemical name: (<i>E</i>)-3-[4-(Dimethylamino)phenyl]-1-(2-methyl-4-phenylquinolin- 3-yl)prop-2-en-1-one 0.7-hydrate
• Formula: C27 H25.4 N2 O1.7
• Calculated formula: C27 H25.4 N2 O1.7
• SMILES: CN(c1ccc(cc1)/C=C/C(=O)c1c(C)nc2c(c1c1ccccc1)cccc2)C.O
• Title of publication: (<i>E</i>)-3-[4-(Dimethylamino)phenyl]-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one 0.7-hydrate
• Authors of publication: Loh, Wan-Sin; Fun, Hoong-Kun; Sarveswari, S.; Vijayakumar, V.; Prasath, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1521 - o1522
• a: 9.2653 ± 0.0002 Å
• b: 10.6076 ± 0.0002 Å
• c: 12.2347 ± 0.0002 Å
• α: 66.409 ± 0.001°
• β: 87.758 ± 0.001°
• γ: 80.308 ± 0.001°
• Cell volume: 1085.7 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0661
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes