Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4025927
Preview
Coordinates | 4025927.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H28 O3 |
---|---|
Calculated formula | C19 H28 O3 |
SMILES | [C@]12([C@H]3C=CC=C[C@@H]1[C@@H]1C[C@@]3(C(C)(C)C)O[C@]1(C(C)(C)C)O2)O.[C@@]12([C@@H]3C=CC=C[C@H]1[C@H]1C[C@]3(C(C)(C)C)O[C@@]1(C(C)(C)C)O2)O |
Title of publication | Synthesis, Characterization, and Reaction of a Ketone-Derived 1,4-Dienolate Compound |
Authors of publication | Gerald Kagan; Weibin Li; Chengzao Sun; Russell Hopson; Paul G. Williard |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 65 - 70 |
a | 45.395 ± 0.013 Å |
b | 9.133 ± 0.003 Å |
c | 16.71 ± 0.005 Å |
α | 90° |
β | 104.389 ± 0.004° |
γ | 90° |
Cell volume | 6711 ± 4 Å3 |
Cell temperature | 196 ± 2 K |
Ambient diffraction temperature | 196 ± 2 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0859 |
Residual factor for significantly intense reflections | 0.0608 |
Weighted residual factors for significantly intense reflections | 0.1452 |
Weighted residual factors for all reflections included in the refinement | 0.1642 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
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/4025927.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.