Information card for entry 2240616

Structure parameters

• Chemical name: (<i>E</i>)-3-(3,4-Dimethoxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
• Formula: C21 H18 O4
• Calculated formula: C21 H18 O4
• SMILES: O=C(c1ccc2c(cccc2)c1O)/C=C/c1cc(OC)c(OC)cc1
• Title of publication: Crystal structure of (<i>E</i>)-3-(3,4-dimethoxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
• Authors of publication: Ezhilarasi, K. S.; Reuben Jonathan, D.; Vasanthi, R.; Revathi, B. K.; Usha, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o371 - o372
• a: 9.8784 ± 0.001 Å
• b: 15.4108 ± 0.0015 Å
• c: 11.2288 ± 0.0011 Å
• α: 90°
• β: 92.674 ± 0.002°
• γ: 90°
• Cell volume: 1707.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1246
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes