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Information card for entry 1503652
Preview
| Coordinates | 1503652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H24 N4 O6 S |
|---|---|
| Calculated formula | C25 H24 N4 O6 S |
| SMILES | s1c2c(c3c(nc(nc13)c1ccc(OC)cc1)OCC(=O)Nc1ccc(N(=O)=O)cc1)CCCC2.O |
| Title of publication | Diversification of a Thieno[2,3-d]pyrimidin-4-one Scaffold via Regioselective Alkylation Reactions |
| Authors of publication | Dzhavakhishvili, Sergey G.; Gorobets, Nikolay Yu.; Shishkina, Svetlana V.; Shishkin, Oleg V.; Desenko, Sergey M.; Groth, Ulrich M. |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 508 |
| a | 9.153 ± 0.003 Å |
| b | 11.9412 ± 0.0007 Å |
| c | 12.0912 ± 0.0016 Å |
| α | 114.907 ± 0.009° |
| β | 93.676 ± 0.018° |
| γ | 94.575 ± 0.014° |
| Cell volume | 1187.8 ± 0.4 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503652.cif |
| 176729 | 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 1. |
1503652.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503652.cif |
| 38840 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503652 via cif-deposit CGI script. |
1503652.cif |
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Users of the data should acknowledge the original authors of the
structural data.