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Information card for entry 2019044
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| Coordinates | 2019044.cif |
|---|---|
| Structure factors | 2019044.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-Ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| Formula | C11 H12 O4 |
| Calculated formula | C11 H12 O4 |
| SMILES | CCOC(=O)/C=C/c1ccc(c(c1)O)O |
| Title of publication | (<i>E</i>)-Ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate: a natural polymorph extracted from <i>Aristotelia chilensis</i> (Maqui) |
| Authors of publication | Paz, Cristian; Moreno, Yanko; Becerra, José; Silva, Mario; Burgos, Viviana; Freire, Eleonora; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | 765 - 769 |
| a | 7.7326 ± 0.0009 Å |
| b | 10.9427 ± 0.001 Å |
| c | 12.6997 ± 0.0013 Å |
| α | 90° |
| β | 101.948 ± 0.011° |
| γ | 90° |
| Cell volume | 1051.31 ± 0.19 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019044.cif 2019044.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019044.cif 2019044.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019044.cif 2019044.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019044.cif 2019044.hkl |
| 87458 | 2013-08-27 | cif/ Adding structures of 2019044 via cif-deposit CGI script. |
2019044.cif |
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Users of the data should acknowledge the original authors of the
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