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Information card for entry 2242417
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| Coordinates | 2242417.cif |
|---|---|
| Structure factors | 2242417.hkl |
| Original IUCr paper | HTML |
| Common name | 4,5'-Diallyl-2,2',3'-trimethoxydiphenyl ether |
|---|---|
| Chemical name | 1,2-Dimethoxy-3-[3-methoxy-5-(prop-2-en-1-yl)phenoxy]-5-(prop-2-en-1-yl)benzene |
| Formula | C21 H24 O4 |
| Calculated formula | C21 H24 O4 |
| SMILES | c1(c(cc(cc1Oc1c(cc(cc1)CC=C)OC)CC=C)OC)OC |
| Title of publication | Crystal structure of Dehydrodieugenol B methyl ether, a neolignan from <i>Nectandra leucantha</i> Nees and Mart (Lauraceae) |
| Authors of publication | Grecco, Simone S.; Jerz, Gerold; Lago, Joao Henrique G.; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| Pages of publication | 518 - 521 |
| a | 12.4644 ± 0.0004 Å |
| b | 18.1145 ± 0.0004 Å |
| c | 8.272 ± 0.0003 Å |
| α | 90° |
| β | 105.835 ± 0.003° |
| γ | 90° |
| Cell volume | 1796.83 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206889 (current) | 2018-03-10 | cif/ hkl/ Adding structures of 2242417 via cif-deposit CGI script. |
2242417.cif 2242417.hkl |
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Users of the data should acknowledge the original authors of the
structural data.