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Information card for entry 2238518
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| Coordinates | 2238518.cif |
|---|---|
| Structure factors | 2238518.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl (2<i>Z</i>)-3-oxo-2-(3,4,5-trimethoxybenzylidene)butanoate |
|---|---|
| Formula | C16 H20 O6 |
| Calculated formula | C16 H20 O6 |
| SMILES | CCOC(=O)/C(=C\c1cc(OC)c(c(c1)OC)OC)C(=O)C |
| Title of publication | Ethyl (2<i>Z</i>)-3-oxo-2-(3,4,5-trimethoxybenzylidene)butanoate |
| Authors of publication | Zukerman-Schpector, Julio; Hino, Camila Lury; Moran, Paulo J. S.; de Paula, Bruno R. S.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1474 |
| a | 8.3432 ± 0.0004 Å |
| b | 10.2446 ± 0.0005 Å |
| c | 10.4543 ± 0.0005 Å |
| α | 61.13 ± 0.005° |
| β | 77.45 ± 0.004° |
| γ | 82.534 ± 0.004° |
| Cell volume | 763.48 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238518.cif 2238518.hkl |
| 181307 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/85. |
2238518.cif 2238518.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238518.cif 2238518.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238518.cif 2238518.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238518.cif 2238518.hkl |
| 88655 | 2013-10-02 | cif/ Adding structures of 2238518 via cif-deposit CGI script. |
2238518.cif |
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Users of the data should acknowledge the original authors of the
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