Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033137
Preview
Coordinates | 4033137.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H20 O3 |
---|---|
Calculated formula | C13 H20 O3 |
SMILES | [C@@H]12CCCCC1=C[C@@H]([C@H](O)[C@H]2C(=O)OC)C |
Title of publication | Intramolecular Diels-Alder Reactions of Tethered Enoate Substituted Furans Induced by Dialkylaluminum Chloride. |
Authors of publication | Riedel, Sibylle; Maichle-Mössmer, Cäcilia; Maier, Martin E. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 23 |
Pages of publication | 12798 - 12805 |
a | 5.1885 ± 0.0012 Å |
b | 8.975 ± 0.002 Å |
c | 25.944 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1208.1 ± 0.5 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0484 |
Residual factor for significantly intense reflections | 0.0405 |
Weighted residual factors for significantly intense reflections | 0.0901 |
Weighted residual factors for all reflections included in the refinement | 0.0952 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
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/4033137.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.