Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503784
Preview
Coordinates | 1503784.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56.25 H50.5 Cl1.5 N5 O19.5 |
---|---|
Calculated formula | C56.25 H50.5 Cl1.5 N5 O19.5 |
SMILES | O1c2c(c(O)c(c(O)c2[C@]2(C(=O)C(C(=O)C=C12)=C(N[C@@H]1CCCC[C@H]1NC(=C1C(=O)[C@@]2(c3c(OC2=CC1=O)c(c(O)c(c3O)C)C(=O)C)C)C)C)C)C)C(=O)C.O=N(=O)c1ccc2c(c1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c21.OC.ClCCl |
Title of publication | Novel chiral molecular tweezer from (+)-usnic acid |
Authors of publication | Legouin, Béatrice; Uriac, Philippe; Tomasi, Sophie; Toupet, Loïc; Bondon, Arnaud; van de Weghe, Pierre |
Journal of publication | Organic letters |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 3 |
Pages of publication | 745 - 748 |
a | 12.936 ± 0.001 Å |
b | 13.306 ± 0.002 Å |
c | 15.561 ± 0.001 Å |
α | 98.33 ± 0.01° |
β | 96.83 ± 0.01° |
γ | 89.96 ± 0.01° |
Cell volume | 2631 ± 0.5 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0781 |
Residual factor for significantly intense reflections | 0.059 |
Weighted residual factors for significantly intense reflections | 0.161 |
Weighted residual factors for all reflections included in the refinement | 0.1756 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.855 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1503784.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.