Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516237
Preview
| Coordinates | 1516237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,10-bis(4-methoxyphenyl)12$^6^-thiapentacyclo[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-decaene-12,12-dione |
|---|---|
| Formula | C34 H24 O4 S |
| Calculated formula | C34 H24 O4 S |
| SMILES | COc1ccc(cc1)c1c2ccccc2c(c2c1c1cc3ccccc3cc1S2(=O)=O)c1ccc(cc1)OC |
| 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 | 13.7369 ± 0.0005 Å |
| b | 13.8077 ± 0.0005 Å |
| c | 16.4824 ± 0.0006 Å |
| α | 78.442 ± 0.002° |
| β | 68.211 ± 0.002° |
| γ | 80.216 ± 0.002° |
| Cell volume | 2828.35 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0922 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1532 |
| Weighted residual factors for all reflections included in the refinement | 0.1698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
1516237.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. |
1516237.cif |
| 119320 | 2014-07-05 | cif/ Updating files of 1516236, 1516237, 1516238 Original log message: Adding full bibliography for 1516236--1516238.cif. |
1516237.cif |
| 114325 | 2014-05-23 | cif/ Adding structures of 1516237 via cif-deposit CGI script. |
1516237.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.