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Information card for entry 2236927
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| Coordinates | 2236927.cif |
|---|---|
| Structure factors | 2236927.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-cyano-5-oxo-5-(thiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)pentanoate |
|---|---|
| Formula | C21 H23 N O6 S |
| Calculated formula | C21 H23 N O6 S |
| SMILES | s1cccc1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C(=O)OCC)C#N.s1cccc1C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C(=O)OCC)C#N |
| Title of publication | Ethyl 2-cyano-5-oxo-5-(thiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)pentanoate |
| Authors of publication | Prabhuswamy, M.; Madan Kumar, S.; Raghavendra, K. R.; Abdoh, M. M. M.; Shashikanth, S.; Lokanath, N. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3275 |
| a | 8.4308 ± 0.0005 Å |
| b | 10.5025 ± 0.0006 Å |
| c | 12.3059 ± 0.0006 Å |
| α | 98.53 ± 0.002° |
| β | 107.95 ± 0.002° |
| γ | 97.966 ± 0.003° |
| Cell volume | 1005.26 ± 0.1 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0797 |
| 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 | 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. |
2236927.cif 2236927.hkl |
| 181291 | 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 2/23/69. |
2236927.cif 2236927.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. |
2236927.cif 2236927.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236927.cif 2236927.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236927.cif 2236927.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236927.cif 2236927.hkl |
| 71190 | 2013-01-18 | cif/ Adding structures of 2236927 via cif-deposit CGI script. |
2236927.cif |
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Users of the data should acknowledge the original authors of the
structural data.