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Information card for entry 4025163
Preview
| Coordinates | 4025163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Diethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-2,3,4,5,6,7- hexahydro-5-thieno[3,2-c]thiopyran-4,6-dicarboxylate |
|---|---|
| Formula | C26 H27 Cl O6 S2 |
| Calculated formula | C26 H27 Cl O6 S2 |
| SMILES | Clc1ccc([C@H]2[C@@H](S(=O)(=O)[C@H](C3=C2S[C@H](C3)c2ccc(cc2)C)C(=O)OCC)C(=O)OCC)cc1.Clc1ccc([C@@H]2[C@H](S(=O)(=O)[C@@H](C3=C2S[C@@H](C3)c2ccc(cc2)C)C(=O)OCC)C(=O)OCC)cc1 |
| Title of publication | l-Proline-Catalyzed Three-Component Domino [3+2+1] Annulation for the Regio- and Diastereoselective Synthesis of Highly Substituted Thienothiopyrans Containing Three or Four Stereocenters |
| Authors of publication | Sethuraman Indumathi; Subbu Perumal; J. Carlos Menéndez |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 472 - 475 |
| a | 12.0572 ± 0.0005 Å |
| b | 15.4093 ± 0.0006 Å |
| c | 15.1911 ± 0.0006 Å |
| α | 90° |
| β | 113.1 ± 0.002° |
| γ | 90° |
| Cell volume | 2596.1 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0881 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1425 |
| Weighted residual factors for all reflections included in the refinement | 0.1752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025163.cif |
| 178430 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/51. |
4025163.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025163.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025163.cif |
| 10935 | 2011-02-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4025163 via cif-deposit CGI script. |
4025163.cif |
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