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Information card for entry 4031905
Preview
| Coordinates | 4031905.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H14 O |
|---|---|
| Calculated formula | C22 H14 O |
| SMILES | c1cccc2c1cc1c(c2c2ccccc2)c2c(cccc2)o1 |
| Title of publication | Synthesis of Fused Dibenzofuran Derivatives via Palladium-Catalyzed Domino C-C Bond Formation and Iron-Catalyzed Cycloisomerization/Aromatization. |
| Authors of publication | Paul, Kartick; Jalal, Swapnadeep; Kundal, Sandip; Jana, Umasish |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 3 |
| Pages of publication | 1164 - 1174 |
| a | 9.1784 ± 0.0002 Å |
| b | 10.2343 ± 0.0002 Å |
| c | 10.5109 ± 0.0003 Å |
| α | 98.755 ± 0.002° |
| β | 113.273 ± 0.002° |
| γ | 114.44 ± 0.001° |
| Cell volume | 764.64 ± 0.04 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0903 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031905.cif |
| 177242 | 2016-03-04 | cif/ Adding structures of 4031905 via cif-deposit CGI script. |
4031905.cif |
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Users of the data should acknowledge the original authors of the
structural data.