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Information card for entry 4037549
Preview
Coordinates | 4037549.cif |
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Original paper (by DOI) | HTML |
Formula | C24 H31 N O4 |
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Calculated formula | C24 H31 N O4 |
SMILES | O(C(=O)C1=CCC(N(C=C1C(=O)OCC)c1ccccc1)C1CCCCC1)CC |
Title of publication | Temperature-Controlled Divergent Hydroamination Cyclization [2+2]-Cycloaddition Cascade Reactions of Homopropargylic Amines with 2-Butynedioates: Direct Access To Pyrrolo- b-cyclobutene and Dihydro-1 H-azepines. |
Authors of publication | Li, Xinhong; Wang, Songmeng; Li, Shengli; Li, Kangming; Mo, Xin; Liu, Lingyan; Chang, Weixing; Li, Jing |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 3 |
Pages of publication | 1288 - 1298 |
a | 11.923 ± 0.002 Å |
b | 18.737 ± 0.004 Å |
c | 19.416 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4337.6 ± 1.5 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.074 |
Residual factor for significantly intense reflections | 0.0621 |
Weighted residual factors for significantly intense reflections | 0.1764 |
Weighted residual factors for all reflections included in the refinement | 0.1876 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
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/4037549.html
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Users of the data should acknowledge the original authors of the
structural data.