Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029420
Preview
Coordinates | 4029420.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H12 O2 |
---|---|
Calculated formula | C14 H12 O2 |
SMILES | O=C1C=C[C@@H]2c3c(cccc3)[C@@]1(OC)C=C2.O=C1C=C[C@H]2c3c(cccc3)[C@]1(OC)C=C2 |
Title of publication | Diels-Alder Reaction of Tropones with Arynes: Synthesis of Functionalized Benzobicyclo[3.2.2]nonatrienones. |
Authors of publication | Thangaraj, Manikandan; Bhojgude, Sachin Suresh; Bisht, Rajesh H.; Gonnade, Rajesh G.; Biju, Akkattu T. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 10 |
Pages of publication | 4757 - 4762 |
a | 6.644 ± 0.0004 Å |
b | 10.4808 ± 0.0006 Å |
c | 15.2251 ± 0.0008 Å |
α | 90° |
β | 100.429 ± 0.003° |
γ | 90° |
Cell volume | 1042.68 ± 0.1 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0414 |
Residual factor for significantly intense reflections | 0.0381 |
Weighted residual factors for significantly intense reflections | 0.0967 |
Weighted residual factors for all reflections included in the refinement | 0.0995 |
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/4029420.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.