Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1513396
Preview
Coordinates | 1513396.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H24 O9 |
---|---|
Calculated formula | C21 H24 O9 |
SMILES | O1CC=C2[C@@]3(C1=O)[C@H]1O[C@H]([C@@H]2[C@H](O)[C@]2(C4=C1COC(=O)C4=CO[C@@H]2O)[C@H]3C)C.OC.O1CC=C2[C@]3(C1=O)[C@@H]1O[C@@H]([C@H]2[C@@H](O)[C@@]2(C4=C1COC(=O)C4=CO[C@H]2O)[C@@H]3C)C.OC |
Title of publication | LC-MS Guided Isolation of (±)-Sweriledugenin A, a Pair of Enantiomeric Lactones, from Swertia leducii. |
Authors of publication | Geng, Chang-An; Chen, Xing-Long; Zhou, Ning-Jia; Chen, Hao; Ma, Yun-Bao; Huang, Xiao-Yan; Zhang, Xue-Mei; Chen, Ji-Jun |
Journal of publication | Organic letters |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 2 |
Pages of publication | 370 - 373 |
a | 12.7431 ± 0.0004 Å |
b | 11.7643 ± 0.0004 Å |
c | 12.0525 ± 0.0004 Å |
α | 90° |
β | 90.799 ± 0.001° |
γ | 90° |
Cell volume | 1806.66 ± 0.1 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 | 0.1056 |
Residual factor for significantly intense reflections | 0.1048 |
Weighted residual factors for significantly intense reflections | 0.2894 |
Weighted residual factors for all reflections included in the refinement | 0.2912 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.445 |
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/1513396.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.