Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1520344
Preview
Coordinates | 1520344.cif |
---|
Formula | C20 H24 O9 S |
---|---|
Calculated formula | C20 H24 O9 S |
SMILES | [C@@H]1([C@@H]([C@H]([C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)OC(=O)C)Sc1ccccc1 |
Title of publication | Acetic acid 4,5-diacetoxy-6-acetoxymethyl-2-phenylsulfanyl- tetrahydropyran-3-yl ester |
Authors of publication | Croft, Anna K.; Tizzard, Graham J.; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2009 |
Pages of publication | 847 |
a | 12.0167 ± 0.0003 Å |
b | 5.5605 ± 0.0001 Å |
c | 17.6399 ± 0.0004 Å |
α | 90° |
β | 109.85 ± 0.002° |
γ | 90° |
Cell volume | 1108.65 ± 0.04 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0513 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.0836 |
Weighted residual factors for all reflections included in the refinement | 0.0876 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
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/1520344.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.