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Information card for entry 8103106
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| Coordinates | 8103106.cif |
|---|---|
| External links | PubChem |
| Formula | C18 H19 N O5 S |
|---|---|
| Calculated formula | C18 H19 N O5 S |
| SMILES | N(=C\c1c(cccc1)O)/c1c(c(c(C(=O)OCC)s1)C)C(=O)OCC |
| Title of publication | Crystal structure of diethyl (E)-5-(2-hydroxybenzylideneamino)-3-methylthiophene-2,4-dicarboxylate, C18H19NO5S |
| Authors of publication | Xue-Ping Zhong; Cui-Wu Lin; Wan-Xing Wei; Hong Zhou |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 1 |
| Pages of publication | 143 |
| a | 9.481 ± 0.007 Å |
| b | 9.598 ± 0.007 Å |
| c | 9.821 ± 0.007 Å |
| α | 101.491 ± 0.009° |
| β | 90.799 ± 0.01° |
| γ | 93.881 ± 0.011° |
| Cell volume | 873.4 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0953 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1749 |
| Weighted residual factors for all reflections included in the refinement | 0.1973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103106.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103106.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. |
8103106.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103106.cif |
| 29041 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103106 via cif-deposit CGI script. |
8103106.cif |
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Users of the data should acknowledge the original authors of the
structural data.