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Information card for entry 4128370
Preview
Coordinates | 4128370.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H19 Br O2 |
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Calculated formula | C19 H19 Br O2 |
SMILES | BrC1=C([C@H](c2c1cc(OC)cc2)c1ccccc1)CCCO |
Title of publication | Leveraging the Halo-Nazarov Cyclization for the Chemodivergent Assembly of Functionalized Haloindenes and Indanones. |
Authors of publication | Holt, Connor; Alachouzos, Georgios; Frontier, Alison J. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 13 |
Pages of publication | 5461 - 5469 |
a | 17.9455 ± 0.0006 Å |
b | 4.9568 ± 0.0001 Å |
c | 19.3568 ± 0.0007 Å |
α | 90° |
β | 112.704 ± 0.004° |
γ | 90° |
Cell volume | 1588.41 ± 0.1 Å3 |
Cell temperature | 100.01 ± 0.12 K |
Ambient diffraction temperature | 100.01 ± 0.12 K |
Number of distinct elements | 4 |
Space group number | 5 |
Hermann-Mauguin space group symbol | I 1 2 1 |
Hall space group symbol | I 2y |
Residual factor for all reflections | 0.0556 |
Residual factor for significantly intense reflections | 0.0541 |
Weighted residual factors for significantly intense reflections | 0.1409 |
Weighted residual factors for all reflections included in the refinement | 0.1428 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4128370.html
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Users of the data should acknowledge the original authors of the
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