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Information card for entry 1502303
Preview
| Coordinates | 1502303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 F O2 S2 |
|---|---|
| Calculated formula | C23 H19 F O2 S2 |
| SMILES | S1C2=C(C(C(=C1SC)C(=O)c1ccccc1)c1ccc(F)cc1)C(=O)CCC2 |
| Title of publication | Regioselective synthesis of tetrahydrothiochromen-5-ones via a one-pot three-component solvent-free domino protocol. |
| Authors of publication | Chowdhury, Sushobhan; Nandi, Ganesh Chandra; Samai, Subhasis; Singh, Maya Shankar |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 14 |
| Pages of publication | 3762 - 3765 |
| a | 9.2779 ± 0.0013 Å |
| b | 9.5225 ± 0.0013 Å |
| c | 12.6163 ± 0.0014 Å |
| α | 90.857 ± 0.01° |
| β | 99.261 ± 0.01° |
| γ | 113.392 ± 0.013° |
| Cell volume | 1005.9 ± 0.3 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 | 0.1922 |
| Residual factor for significantly intense reflections | 0.0853 |
| Weighted residual factors for significantly intense reflections | 0.1905 |
| Weighted residual factors for all reflections included in the refinement | 0.2663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1502303.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1502303.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502303.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502303.cif |
| 35606 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502303 via cif-deposit CGI script. |
1502303.cif |
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Users of the data should acknowledge the original authors of the
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