Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2001179
Preview
Coordinates | 2001179.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | (±)(1R,2S,3R,6S,7R,8S,13R)-9-[(phenylacetoxy)ethyl]-10-trifluoromethyl- 11,12-dioxatetracyclo [6.2.1.1.^3,6^0^2,7^]deca-4,9-diene |
---|---|
Formula | C21 H19 F3 O4 |
Calculated formula | C21 H19 F3 O4 |
SMILES | FC(F)(F)C1=C([C@H]2O[C@@H]1[C@@H]1[C@H]3O[C@H](C=C3)[C@H]21)[C@H](OC(=O)Cc1ccccc1)C.FC(F)(F)C1=C([C@@H]2O[C@H]1[C@H]1[C@@H]3O[C@@H](C=C3)[C@@H]21)[C@@H](OC(=O)Cc1ccccc1)C |
Title of publication | Two diastereoisomers of 1-(10-trifluoromethyl-11,12-dioxatetracyclo[6.2.1.1^3,6^.0^2,7^]dodeca-4,9-dien-9-yl)ethyl phenylacetate, C~21~H~19~F~3~O~4~: members of a series of adducts generated by repeated Diels‒Alder cycloaddition of furan to 5,5,5-trifluoropent-3-yn-2-yl phenylacetate |
Authors of publication | Barlow, M. G.; Pritchard, R. G.; Tajammal, S.; Tipping, A. E. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1993 |
Journal volume | 49 |
Journal issue | 12 |
Pages of publication | 2151 - 2153 |
a | 5.707 ± 0.001 Å |
b | 10.227 ± 0.002 Å |
c | 16.625 ± 0.002 Å |
α | 80.48 ± 0.01° |
β | 87.25 ± 0.01° |
γ | 74.5 ± 0.01° |
Cell volume | 922.2 ± 0.3 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 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 significantly intense reflections | 0.0522 |
Weighted residual factors for significantly intense reflections | 0.0298 |
Goodness-of-fit parameter for significantly intense reflections | 1.734 |
Diffraction radiation wavelength | 0.7107 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/2001179.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.