Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506746
Preview
Coordinates | 1506746.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30.5 H51 Br3 O7.5 |
---|---|
Calculated formula | C30.5 H51 Br3 O7.5 |
SMILES | Br[C@@H]1CC[C@]2(C(=C(CC[C@@H]2Br)C)Cc2cc(C(=O)OC([C@H](Br)CC[C@]1(C)O)(C)C)ccc2O)C.OC.OC.OC.OC |
Title of publication | Antineoplastic diterpene-benzoate macrolides from the Fijian red alga Callophycus serratus. |
Authors of publication | Kubanek, Julia; Prusak, Anne C.; Snell, Terry W.; Giese, Rachel A.; Hardcastle, Kenneth I.; Fairchild, Craig R.; Aalbersberg, William; Raventos-Suarez, Carmen; Hay, Mark E. |
Journal of publication | Organic letters |
Year of publication | 2005 |
Journal volume | 7 |
Journal issue | 23 |
Pages of publication | 5261 - 5264 |
a | 11.924 ± 0.003 Å |
b | 13.948 ± 0.003 Å |
c | 21.755 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3618.2 ± 1.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1265 |
Residual factor for significantly intense reflections | 0.1174 |
Weighted residual factors for significantly intense reflections | 0.2729 |
Weighted residual factors for all reflections included in the refinement | 0.2797 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
Diffraction radiation wavelength | 1.54178 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/1506746.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.