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Information card for entry 4514084
Preview
Coordinates | 4514084.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H25 N O4 |
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Calculated formula | C33 H25 N O4 |
SMILES | o1c(nc2c1cc(Oc1ccc(cc1)c1c(OC)cccc1)c(c2)c1ccccc1OC)c1ccccc1 |
Title of publication | A Bioinspired Catalytic Aerobic Functionalization of Phenols: Regioselective Construction of Aromatic C‒N and C‒O Bonds |
Authors of publication | Esguerra, Kenneth Virgel N.; Lumb, Jean-Philip |
Journal of publication | ACS Catalysis |
Year of publication | 2017 |
Journal volume | 7 |
Journal issue | 5 |
Pages of publication | 3477 |
a | 9.7185 ± 0.0003 Å |
b | 15.9184 ± 0.0004 Å |
c | 15.9702 ± 0.0004 Å |
α | 88.541 ± 0.001° |
β | 87.598 ± 0.001° |
γ | 85.097 ± 0.001° |
Cell volume | 2458.84 ± 0.12 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0525 |
Residual factor for significantly intense reflections | 0.0484 |
Weighted residual factors for significantly intense reflections | 0.1216 |
Weighted residual factors for all reflections included in the refinement | 0.1245 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.34139 Å |
Diffraction radiation type | GaKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4514084.html
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Users of the data should acknowledge the original authors of the
structural data.