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Information card for entry 4118285
Preview
Coordinates | 4118285.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H18 F5 N2 O2.5 |
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Calculated formula | C15 H18 F5 N2 O2.5 |
SMILES | O(c1c(NC(=O)C(F)F)cc(C(F)(F)F)cc1)C[C@H]1N(CCC1)C.O |
Title of publication | Can a C-H...O Interaction Be a Determinant of Conformation? |
Authors of publication | Christopher R. Jones; Pranjal K. Baruah; Amber L. Thompson; Steve Scheiner; Martin D. Smith |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 12064 - 12071 |
a | 17.1127 ± 0.0006 Å |
b | 9.514 ± 0.0004 Å |
c | 10.5373 ± 0.0004 Å |
α | 90° |
β | 101.631 ± 0.002° |
γ | 90° |
Cell volume | 1680.35 ± 0.11 Å3 |
Cell temperature | 240 ± 2 K |
Ambient diffraction temperature | 240 ± 2 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0484 |
Residual factor for significantly intense reflections | 0.0429 |
Weighted residual factors for significantly intense reflections | 0.11 |
Weighted residual factors for all reflections included in the refinement | 0.1162 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
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/4118285.html
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Users of the data should acknowledge the original authors of the
structural data.