Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4025739
Preview
Coordinates | 4025739.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H24 O |
---|---|
Calculated formula | C16 H24 O |
SMILES | O1[C@H]2[C@H]3[C@]4(CCCC[C@@H]4C=C[C@@]3(CCC2)C1)C.O1[C@@H]2[C@@H]3[C@@]4(CCCC[C@H]4C=C[C@]3(CCC2)C1)C |
Title of publication | Synthesis of atrans,syn,trans-Dodecahydrophenanthrene via a Bicyclic Transannular Diels-Alder Reaction: Intermediate for the Synthesis of Fusidic Acid |
Authors of publication | Michael E. Jung; Ting-Hu Zhang; Rebecca M. Lui; Osvaldo Gutierrez; K. N. Houk |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 6933 - 6940 |
a | 15.481 ± 0.002 Å |
b | 6.5941 ± 0.0008 Å |
c | 12.4508 ± 0.0016 Å |
α | 90° |
β | 90.049 ± 0.002° |
γ | 90° |
Cell volume | 1271 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0568 |
Residual factor for significantly intense reflections | 0.0408 |
Weighted residual factors for significantly intense reflections | 0.0986 |
Weighted residual factors for all reflections included in the refinement | 0.1079 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
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/4025739.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.