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Information card for entry 4029430
Preview
Coordinates | 4029430.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H18 N2 |
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Calculated formula | C18 H18 N2 |
SMILES | C1c2ccccc2C(N(CCc2ccccc12)C)C#N |
Title of publication | Ring Expansion of 1,2,3,4-Tetrahydroisoquinolines to Dibenzo[c,f]azonines. An Unexpected [1,4]-Sigmatropic Rearrangement of Nitrile-Stabilized Ammonium Ylides. |
Authors of publication | Orejarena Pacheco, Julio Cesar; Opatz, Till |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 11 |
Pages of publication | 5182 - 5192 |
a | 9.0667 ± 0.0016 Å |
b | 9.4296 ± 0.0016 Å |
c | 9.8594 ± 0.0018 Å |
α | 112.774 ± 0.004° |
β | 98.136 ± 0.004° |
γ | 107.001 ± 0.004° |
Cell volume | 711.6 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0459 |
Residual factor for significantly intense reflections | 0.0414 |
Weighted residual factors for significantly intense reflections | 0.1045 |
Weighted residual factors for all reflections included in the refinement | 0.1087 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
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/4029430.html
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