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Information card for entry 4037478
Preview
Coordinates | 4037478.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H42 Cl3 F O6 |
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Calculated formula | C30 H42 Cl3 F O6 |
SMILES | C1C[C@@H](C[C@@H]2CC[C@@H]3C(=CC(=O)[C@]4([C@H]3C[C@]3([C@@H]4[C@H](C)[C@@]4([C@@H](C[C@H](CO4)C)F)O3)O)C)[C@@]12C)OC(=O)C.C(Cl)(Cl)Cl |
Title of publication | Intermolecular Aliphatic C-F···H-C Interaction in the Presence of "Stronger" Hydrogen Bond Acceptors: Crystallographic, Computational, and IR Studies. |
Authors of publication | Pitts, Cody Ross; Siegler, Maxime A.; Lectka, Thomas |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 7 |
Pages of publication | 3996 - 4000 |
a | 6.62124 ± 0.00007 Å |
b | 13.29651 ± 0.00013 Å |
c | 34.1798 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3009.17 ± 0.06 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0359 |
Residual factor for significantly intense reflections | 0.0353 |
Weighted residual factors for significantly intense reflections | 0.1003 |
Weighted residual factors for all reflections included in the refinement | 0.1009 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4037478.html
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