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Information card for entry 1516236
Preview
| Coordinates | 1516236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,10,14,21-tetrakis(4-methoxyphenyl)pentacyclo[11.8.0.0^2,11^.0^4,9^.0^15,20^] henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaen-12-one |
|---|---|
| Formula | C49 H36 O5 |
| Calculated formula | C49 H36 O5 |
| SMILES | COc1ccc(cc1)c1c2C(=O)c3c(c2c(c2c1cccc2)c1ccc(cc1)OC)c(c1ccc(cc1)OC)c1c(c3c2ccc(cc2)OC)cccc1 |
| 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 | 9.772 ± 0.0004 Å |
| b | 12.0351 ± 0.0004 Å |
| c | 17.3162 ± 0.0006 Å |
| α | 90° |
| β | 93.947 ± 0.001° |
| γ | 90° |
| Cell volume | 2031.68 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| 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. |
1516236.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. |
1516236.cif |
| 119320 | 2014-07-05 | cif/ Updating files of 1516236, 1516237, 1516238 Original log message: Adding full bibliography for 1516236--1516238.cif. |
1516236.cif |
| 114323 | 2014-05-23 | cif/ Adding structures of 1516236 via cif-deposit CGI script. |
1516236.cif |
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