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Information card for entry 8103072
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| Coordinates | 8103072.cif |
|---|
| Formula | C11 H13 N O3 |
|---|---|
| Calculated formula | C11 H13 N O3 |
| SMILES | N(CC)C(=O)/C=C/c1cc(c(cc1)O)O |
| Title of publication | Crystal structure of(E)-3-(3,4-dihydroxyphenyl)-N-ethylacrylamide, C11H13NO3, a caffeic acid imide |
| Authors of publication | Fa-Yan Meng; Bing-Li Jiang; Li Wang; Cui-Wu Lin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 1 |
| Pages of publication | 83 |
| a | 6.78 ± 0.002 Å |
| b | 11.397 ± 0.003 Å |
| c | 13.849 ± 0.004 Å |
| α | 90° |
| β | 96.743 ± 0.004° |
| γ | 90° |
| Cell volume | 1062.7 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.047 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103072.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
8103072.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103072.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103072.cif |
| 28972 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103072 via cif-deposit CGI script. |
8103072.cif |
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Users of the data should acknowledge the original authors of the
structural data.