Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507396
Preview
Coordinates | 1507396.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H17 Cl O2 |
---|---|
Calculated formula | C15 H17 Cl O2 |
SMILES | Cl/C(=C1\C(=O)OC1C(C)C)CCc1ccccc1 |
Title of publication | Mild and efficient synthesis of (Z)-alpha-chloroalkylidene-beta-lactones via the PdCl2-catalyzed cyclocarbonylation of 2-alkynols. |
Authors of publication | Ma, Shengming; Wu, Bin; Zhao, Shimin |
Journal of publication | Organic letters |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 23 |
Pages of publication | 4429 - 4432 |
a | 30.575 ± 0.004 Å |
b | 6.3076 ± 0.0009 Å |
c | 16.685 ± 0.002 Å |
α | 90° |
β | 115.39 ± 0.003° |
γ | 90° |
Cell volume | 2907 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1003 |
Residual factor for significantly intense reflections | 0.0613 |
Weighted residual factors for significantly intense reflections | 0.1314 |
Weighted residual factors for all reflections included in the refinement | 0.1489 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
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/1507396.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.