Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545985
Preview
Coordinates | 1545985.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H28 N4 O6 |
---|---|
Calculated formula | C24 H28 N4 O6 |
SMILES | O=C1N[C@H]2[C@]3([C@@](N(C2)C(=O)OC(C)(C)C)(C3)C(=O)N(OC)C)c2cc3cc(OC)ccc3nc12.O=C1N[C@@H]2[C@@]3([C@](N(C2)C(=O)OC(C)(C)C)(C3)C(=O)N(OC)C)c2cc3cc(OC)ccc3nc12 |
Title of publication | A complex stereochemical relay approach to the antimalarial alkaloid ocimicide A1. Evidence for a structural revision. |
Authors of publication | Nikolayevskiy, Herman; Tun, Kyaw Moe; Rablen, Paul R.; Ben Mamoun, Choukri; Herzon, Seth |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 16.7641 ± 0.0007 Å |
b | 11.6113 ± 0.0004 Å |
c | 14.8749 ± 0.0007 Å |
α | 90° |
β | 112.159 ± 0.005° |
γ | 90° |
Cell volume | 2681.6 ± 0.2 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 4 |
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 | 0.095 |
Residual factor for significantly intense reflections | 0.0604 |
Weighted residual factors for significantly intense reflections | 0.1491 |
Weighted residual factors for all reflections included in the refinement | 0.1691 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1545985.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.