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Information card for entry 4029826
Preview
Coordinates | 4029826.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H21 N O2 |
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Calculated formula | C27 H21 N O2 |
SMILES | O=C1N(c2ccccc2)C(=O)[C@H]2[C@@H]1[C@]1(Cc3ccccc3C1=CC2)c1ccccc1.O=C1N(c2ccccc2)C(=O)[C@@H]2[C@H]1[C@@]1(Cc3ccccc3C1=CC2)c1ccccc1 |
Title of publication | Rerouting Radical Cascades: Intercepting the Homoallyl Ring Expansion in Enyne Cyclizations via C-S Scission. |
Authors of publication | Mondal, Sayantan; Gold, Brian; Mohamed, Rana K.; Phan, Hoa; Alabugin, Igor V. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 16 |
Pages of publication | 7491 - 7501 |
a | 16.112 ± 0.016 Å |
b | 6.706 ± 0.007 Å |
c | 18.764 ± 0.019 Å |
α | 90° |
β | 100.854 ± 0.011° |
γ | 90° |
Cell volume | 1991 ± 4 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 | 0.0634 |
Residual factor for significantly intense reflections | 0.0519 |
Weighted residual factors for significantly intense reflections | 0.1224 |
Weighted residual factors for all reflections included in the refinement | 0.1294 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4029826.html
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