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Information card for entry 1516238
Preview
| Coordinates | 1516238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,9-diphenyl-17$^6^thiatetracyclo[8.7.0^3,8^.0^11,16^] heptadeca-1,3,5,7,9,11(16),12,14-octane-17,17-dione |
|---|---|
| Formula | C28 H18 O2 S |
| Calculated formula | C28 H18 O2 S |
| SMILES | c12ccccc1c(c1c(c2c2ccccc2)c2ccccc2S1(=O)=O)c1ccccc1 |
| Title of publication | Diels-Alder Reaction of 1,3-Diarylbenzo[c]furans with Thiophene S,S-Dioxide/Indenone Derivatives: A Facile Preparation of Substituted Dibenzothiophene S,S-Dioxides and Fluorenones. |
| Authors of publication | Nandakumar, Meganathan; Karunakaran, Jayachandran; Mohanakrishnan, Arasambattu K. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 11 |
| Pages of publication | 3068 - 3071 |
| a | 9.9374 ± 0.0002 Å |
| b | 16.1534 ± 0.0004 Å |
| c | 13.053 ± 0.0003 Å |
| α | 90° |
| β | 100.308 ± 0.001° |
| γ | 90° |
| Cell volume | 2061.49 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1043 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1415 |
| Weighted residual factors for all reflections included in the refinement | 0.1689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516238.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. |
1516238.cif |
| 119320 | 2014-07-05 | cif/ Updating files of 1516236, 1516237, 1516238 Original log message: Adding full bibliography for 1516236--1516238.cif. |
1516238.cif |
| 114327 | 2014-05-23 | cif/ Adding structures of 1516238 via cif-deposit CGI script. |
1516238.cif |
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