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Information card for entry 7226792
Preview
Coordinates | 7226792.cif |
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Original paper (by DOI) | HTML |
Common name | chlorophenyl phenyl benzo cyclohepta benzofuran |
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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 |
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The link is: https://www.crystallography.net/7226792.html
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structural data.