Information card for entry 2239924

Structure parameters

• Chemical name: (<i>E</i>)-3-(2,4-Dimethoxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
• Formula: C21 H18 O4
• Calculated formula: C21 H18 O4
• SMILES: O=C(/C=C/c1c(OC)cc(OC)cc1)c1c(O)c2ccccc2cc1
• Title of publication: Crystal structure of (<i>E</i>)-3-(2,4-dimethoxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
• Authors of publication: Koh, Dongsoo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1034 - o1035
• a: 14.1148 ± 0.0009 Å
• b: 14.7489 ± 0.0009 Å
• c: 15.5929 ± 0.001 Å
• α: 90°
• β: 92.804 ± 0.004°
• γ: 90°
• Cell volume: 3242.2 ± 0.4 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes