Information card for entry 2019594

Structure parameters

• Chemical name: (<i>E</i>)-3-{4-[(7-Chloroquinolin-4-yl)oxy]-3-methoxyphenyl}-1-(4-methylphenyl)prop-2-en-1-one
• Formula: C26 H20 Cl N O3
• Calculated formula: C26 H20 Cl N O3
• SMILES: COc1cc(ccc1Oc1ccnc2c1ccc(c2)Cl)/C=C/C(=O)c1ccc(cc1)C
• Title of publication: (<i>E</i>)-3-{4-[(7-Chloroquinolin-4-yl)oxy]-3-methoxyphenyl}-1-(4-methylphenyl)prop-2-en-1-one: a ladder-like structure resulting solely from π‒π stacking interactions
• Authors of publication: Montoya, Alba; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 677 - 680
• a: 7.9521 ± 0.0009 Å
• b: 32.17 ± 0.003 Å
• c: 8.5382 ± 0.001 Å
• α: 90°
• β: 108.24 ± 0.016°
• γ: 90°
• Cell volume: 2074.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.127
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes