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Information card for entry 2240616
Preview
| Coordinates | 2240616.cif |
|---|---|
| Structure factors | 2240616.hkl |
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240616.cif 2240616.hkl |
| 136408 | 2015-05-13 | cif/ hkl/ Adding structures of 2240616 via cif-deposit CGI script. |
2240616.cif 2240616.hkl |
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Users of the data should acknowledge the original authors of the
structural data.