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Information card for entry 7218923
Preview
| Coordinates | 7218923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2E)-2-(ethoxycarbonyl)-3-[(2-ethoxyphenyl)amino]acrylic acid |
|---|---|
| Formula | C15 H17 N O6 |
| Calculated formula | C15 H17 N O6 |
| SMILES | N(/C=C(/C(=O)OCC)C(=O)O)c1c(cccc1)C(=O)OCC |
| Title of publication | Invariant and variable intermolecular interactions in functionalized malonic acid half-esters: X-ray, Hirshfeld surface and PIXEL energy analyses |
| Authors of publication | Venkatesan, Perumal; Thamotharan, Subbiah; Kumar, Rajendran Ganesh; Ilangovan, Andivelu |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 4 |
| Pages of publication | 904 |
| a | 7.9 ± 0.0002 Å |
| b | 23.1582 ± 0.0007 Å |
| c | 8.7135 ± 0.0002 Å |
| α | 90° |
| β | 107.904 ± 0.001° |
| γ | 90° |
| Cell volume | 1516.93 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0906 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1583 |
| Weighted residual factors for all reflections included in the refinement | 0.1918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180520 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89. |
7218923.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
7218923.cif |
| 133141 | 2015-03-06 | cif/ Updating files of 7218923, 7218924, 7218925, 7218926, 7218927 Original log message: Adding full bibliography for 7218923--7218927.cif. |
7218923.cif |
| 127953 | 2014-11-28 | cif/ Adding structures of 7218923, 7218924, 7218925, 7218926, 7218927 via cif-deposit CGI script. |
7218923.cif |
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