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Information card for entry 7226792
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| Coordinates | 7226792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | chlorophenyl phenyl benzo cyclohepta benzofuran |
|---|---|
| Chemical name | 5a-(4-chlorophenyl)-6-phenyl-5aH-benzo[4,5]cyclohepta[1,2-b]benzofuran |
| Formula | C29 H19 Cl O |
| Calculated formula | C29 H19 Cl O |
| SMILES | Clc1ccc(C23Oc4c(C2=Cc2c(C=C3c3ccccc3)cccc2)cccc4)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 | 9.5556 ± 0.0017 Å |
| b | 18.935 ± 0.003 Å |
| c | 11.627 ± 0.003 Å |
| α | 90° |
| β | 96.866 ± 0.008° |
| γ | 90° |
| Cell volume | 2088.6 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1013 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1381 |
| Weighted residual factors for all reflections included in the refinement | 0.1546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190221 (current) | 2017-01-09 | cif/ Updating files of 7226790, 7226791, 7226792 Original log message: Adding full bibliography for 7226790--7226792.cif. |
7226792.cif |
| 187309 | 2016-10-13 | cif/ Adding structures of 7226790, 7226791, 7226792 via cif-deposit CGI script. |
7226792.cif |
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Users of the data should acknowledge the original authors of the
structural data.