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Information card for entry 1545525
Preview
Coordinates | 1545525.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H15 N O |
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Calculated formula | C20 H15 N O |
SMILES | O=Cc1c2n(C(=Cc3c(C2)cccc3)c2ccccc2)cc1 |
Title of publication | Altering the Cyclization Modes: Temperature-Dependent Intramolecular 7-Endo-Dig vs 6-Endo-Dig Electrophilic Ring Closures. |
Authors of publication | Nayak, Maloy; Kang, Young Kee; Kim, Ikyon |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 6 |
Pages of publication | 1474 - 1477 |
a | 8.9477 ± 0.0006 Å |
b | 9.8191 ± 0.0006 Å |
c | 10.1325 ± 0.0006 Å |
α | 100.835 ± 0.003° |
β | 102.579 ± 0.003° |
γ | 115.911 ± 0.003° |
Cell volume | 739.75 ± 0.09 Å3 |
Cell temperature | 305.3 K |
Ambient diffraction temperature | 305.3 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 | 0.0979 |
Residual factor for significantly intense reflections | 0.0468 |
Weighted residual factors for significantly intense reflections | 0.0974 |
Weighted residual factors for all reflections included in the refinement | 0.1152 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
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/1545525.html
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Users of the data should acknowledge the original authors of the
structural data.