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Information card for entry 2217431
Preview
Coordinates | 2217431.cif |
---|---|
Structure factors | 2217431.hkl |
Original IUCr paper | HTML |
Chemical name | (<i>E</i>)-3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl- <i>N</i>-<i>p</i>-tolylcyclopropanecarboxamide |
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Formula | C16 H17 Cl F3 N O |
Calculated formula | C16 H17 Cl F3 N O |
SMILES | O=C([C@H]1[C@H](C1(C)C)/C=C(/C(F)(F)F)Cl)Nc1ccc(cc1)C.O=C([C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)Cl)Nc1ccc(cc1)C |
Title of publication | (<i>E</i>)-3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-<i>N</i>-<i>p</i>-tolylcyclopropanecarboxamide |
Authors of publication | Yan, Fan-Yong; Liu, Dong-Qing |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 2 |
Pages of publication | o451 - o451 |
a | 9.4 ± 0.002 Å |
b | 12.482 ± 0.003 Å |
c | 16.201 ± 0.004 Å |
α | 70.91 ± 0.004° |
β | 88.921 ± 0.005° |
γ | 72.517 ± 0.004° |
Cell volume | 1706.7 ± 0.7 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.127 |
Residual factor for significantly intense reflections | 0.0667 |
Weighted residual factors for significantly intense reflections | 0.1688 |
Weighted residual factors for all reflections included in the refinement | 0.2068 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2217431.html
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Users of the data should acknowledge the original authors of the
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