Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503703
Preview
| Coordinates | 1503703.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H44 O11 |
|---|---|
| Calculated formula | C35 H44 O11 |
| SMILES | [C@]12([C@@]3([C@H]([C@]([C@H](CC(=O)OC)[C@]1([C@@H]1C(=C4[C@@](CC1)([C@H](c1cocc1)OC(=O)C4)C)C3=O)C)(C)C2)OC(=O)C(C)C)O)OC(=O)C(C)C |
| Title of publication | Moluccensins A-G, phragmalins with a conjugated C-30 carbonyl group from a Krishna mangrove, Xylocarpus moluccensis. |
| Authors of publication | Li, Min-Yi; Yang, Sheng-Xin; Pan, Jian-Yu; Xiao, Qiang; Satyanandamurty, Tirumani; Wu, Jun |
| Journal of publication | Journal of natural products |
| Year of publication | 2009 |
| Journal volume | 72 |
| Journal issue | 9 |
| Pages of publication | 1657 - 1662 |
| a | 8.8804 ± 0.0004 Å |
| b | 16.4376 ± 0.0008 Å |
| c | 22.1252 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3229.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503703.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503703.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503703.cif |
| 39002 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503703 via cif-deposit CGI script. |
1503703.cif |
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.