Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7152043
Preview
Coordinates | 7152043.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H19 Cl O7 |
---|---|
Calculated formula | C20 H19 Cl O7 |
SMILES | c1(ccccc1C(=O)c1c(c(c(c(c1)CCCCl)O)C(=O)OC)C(=O)OC)O |
Title of publication | 3-Methoxalylchromones - versatile reagents for the regioselective synthesis of functionalized 2,4'-dihydroxybenzophenones, potential UV-filters. |
Authors of publication | Iaroshenko, Viktor O.; Bunescu, Alina; Spannenberg, Anke; Supe, Linda; Milyutina, Maria; Langer, Peter |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2011 |
Journal volume | 9 |
Journal issue | 21 |
Pages of publication | 7554 - 7558 |
a | 9.7224 ± 0.0003 Å |
b | 8.1879 ± 0.0002 Å |
c | 23.1457 ± 0.0008 Å |
α | 90° |
β | 95.519 ± 0.003° |
γ | 90° |
Cell volume | 1834 ± 0.1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0446 |
Residual factor for significantly intense reflections | 0.0303 |
Weighted residual factors for significantly intense reflections | 0.072 |
Weighted residual factors for all reflections included in the refinement | 0.0743 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
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/7152043.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.