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Information card for entry 4028196
Preview
Coordinates | 4028196.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H20 N2 O |
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Calculated formula | C26 H20 N2 O |
SMILES | O(N=C(c1ccccc1)c1ccccc1)C(=N\c1ccccc1)/c1ccccc1 |
Title of publication | Mechanistic Insight into Self-Propagation of Organo-Mediated Beckmann Rearrangement: A Combined Experimental and Computational Study |
Authors of publication | Na An; Bo-Xue Tian; Hong-Jun Pi; Leif A. Eriksson; Wei-Ping Deng |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 4297 - 4302 |
a | 10.01 ± 0.003 Å |
b | 10.641 ± 0.005 Å |
c | 10.743 ± 0.003 Å |
α | 83.155 ± 0.007° |
β | 75.634 ± 0.005° |
γ | 62.657 ± 0.004° |
Cell volume | 984.7 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.1215 |
Residual factor for significantly intense reflections | 0.0691 |
Weighted residual factors for significantly intense reflections | 0.1679 |
Weighted residual factors for all reflections included in the refinement | 0.189 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.869 |
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/4028196.html
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Users of the data should acknowledge the original authors of the
structural data.