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Information card for entry 7226791
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| Coordinates | 7226791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | fluorophenyl phenyl benzo cyclohepta benzofuran |
|---|---|
| Chemical name | 5a-(4- fluorophenyl)-6- phenyl-5aH-benzo[4,5]cyclohepta[1,2-b]benzofuran |
| Formula | C29 H19 F O |
| Calculated formula | C29 H19 F O |
| SMILES | O1C2(C(=Cc3c(C=C2c2c1cccc2)cccc3)c1ccccc1)c1ccc(F)cc1 |
| Title of publication | The intramolecular 5-exo, 7-endo-dig transition metal-free cyclization sequence of (2-alkynylphenyl) benzyl ethers: synthesis of seven-membered fused benzo[b]furans |
| Authors of publication | Gai, Rafaela; do Carmo Pinheiro, Roberto; Neto, José S. S.; Iglesias, Bernardo A.; Acunha, Thiago V.; Back, Davi F.; Zeni, Gilson |
| Journal of publication | Green Chem. |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 24 |
| Pages of publication | 6648 |
| a | 11.309 ± 0.002 Å |
| b | 12.473 ± 0.003 Å |
| c | 16.361 ± 0.004 Å |
| α | 111.827 ± 0.018° |
| β | 92.561 ± 0.018° |
| γ | 104.099 ± 0.012° |
| Cell volume | 2054.3 ± 0.9 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 | 0.1016 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193656 (current) | 2017-03-04 | cif/7: Fixing Z values and formulae |
7226791.cif |
| 190221 | 2017-01-09 | cif/ Updating files of 7226790, 7226791, 7226792 Original log message: Adding full bibliography for 7226790--7226792.cif. |
7226791.cif |
| 187309 | 2016-10-13 | cif/ Adding structures of 7226790, 7226791, 7226792 via cif-deposit CGI script. |
7226791.cif |
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