Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7228733
Preview
Coordinates | 7228733.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H14 O5 |
---|---|
Calculated formula | C14 H14 O5 |
SMILES | CCOC(=O)[C@@]([C@H]1C=CC(=O)O1)(c1ccccc1)O.CCOC(=O)[C@]([C@@H]1C=CC(=O)O1)(c1ccccc1)O |
Title of publication | Supramolecular Synthons in the Gamma-Hydroxybutenolides |
Authors of publication | De Rosa, Margherita; La Manna, Pellegrino; Soriente, Annunziata; Gaeta, Carmine; Talotta, Carmen; Hickey, Neal; Geremia, Silvano; Neri, Placido |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
a | 11.877 ± 0.0012 Å |
b | 7.988 ± 0.0013 Å |
c | 13.74 ± 0.0011 Å |
α | 90° |
β | 102.046 ± 0.003° |
γ | 90° |
Cell volume | 1274.9 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0432 |
Residual factor for significantly intense reflections | 0.0425 |
Weighted residual factors for significantly intense reflections | 0.108 |
Weighted residual factors for all reflections included in the refinement | 0.1088 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.7 Å |
Diffraction radiation type | synchrotron |
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/7228733.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.