Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032451
Preview
Coordinates | 4032451.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H19 Br O6 |
---|---|
Calculated formula | C18 H19 Br O6 |
SMILES | Brc1ccc(cc1)C(C(=O)OC)C1=CCCC1(C(=O)OC)C(=O)OC |
Title of publication | Synthesis of Six-Membered Carbo-/Heterocycles via Cascade Reaction of Alkynes and Diazo Compounds. |
Authors of publication | Min, Junxiang; Xu, Guangyang; Sun, Jiangtao |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 10 |
Pages of publication | 5492 - 5498 |
a | 8.465 ± 0.002 Å |
b | 11.17 ± 0.003 Å |
c | 11.577 ± 0.005 Å |
α | 108.342 ± 0.007° |
β | 104.039 ± 0.008° |
γ | 106.454 ± 0.005° |
Cell volume | 928 ± 0.5 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 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 all reflections | 0.0812 |
Residual factor for significantly intense reflections | 0.0562 |
Weighted residual factors for significantly intense reflections | 0.1799 |
Weighted residual factors for all reflections included in the refinement | 0.21 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
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/4032451.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.