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Information card for entry 7206248
Preview
| Coordinates | 7206248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H14 N2 O3 |
|---|---|
| Calculated formula | C13 H14 N2 O3 |
| SMILES | c1(ccc(cc1)OC)NC=C(C(=O)OCC)C#N |
| Title of publication | N⋯π and O⋯π interactions rather than “directed” hydrogen bonding in the crystal packing of ethyl (Z)-2-cyano-3-[(4-alkoxyphenyl)amino]prop-2-enoates |
| Authors of publication | Zhang, Zhenfeng; Wu, Yanbo; Zhang, Guisheng |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 14 |
| Pages of publication | 4496 |
| a | 4.4026 ± 0.0014 Å |
| b | 10.667 ± 0.003 Å |
| c | 13.823 ± 0.004 Å |
| α | 76.294 ± 0.004° |
| β | 86.681 ± 0.004° |
| γ | 89.165 ± 0.004° |
| Cell volume | 629.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206248.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7206248.cif |
| 180393 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/62. |
7206248.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206248.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206248.cif |
| 23583 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206247, 7206248 via cif-deposit CGI script. |
7206248.cif |
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Users of the data should acknowledge the original authors of the
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