Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029647
Preview
Coordinates | 4029647.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H19 Br O5 |
---|---|
Calculated formula | C17 H19 Br O5 |
SMILES | Br/C=C/1[C@]23[C@H](C(=O)C=C2C(CC1)(C(=O)OC)C(=O)OC)CCC3.Br/C=C1\[C@@]23C(=CC(=O)[C@H]3CCC2)C(C(=O)OC)(CC1)C(=O)OC |
Title of publication | Nucleophilic Addition/Double Cyclization Cascade Processes between Enynyl Fischer Carbene Complexes and Alkynyl Malonates. |
Authors of publication | Alvarez-Fernández, Ana; Suárez-Rodríguez, Tatiana; Suárez-Sobrino, Angel L |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 14 |
Pages of publication | 6419 - 6423 |
a | 9.6418 ± 0.0003 Å |
b | 27.8197 ± 0.0007 Å |
c | 13.1253 ± 0.0003 Å |
α | 90° |
β | 109.997 ± 0.001° |
γ | 90° |
Cell volume | 3308.37 ± 0.15 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.048 |
Residual factor for significantly intense reflections | 0.0472 |
Weighted residual factors for significantly intense reflections | 0.136 |
Weighted residual factors for all reflections included in the refinement | 0.1369 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4029647.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.